From f5346cf69a712bfd39f3b8d193a52739e2e2df3a Mon Sep 17 00:00:00 2001 From: jleguy Date: Sat, 6 Feb 2021 14:52:13 +0100 Subject: [PATCH] Update GuacaMol binding to work single threaded with default GuacaMol implementation --- evomol/guacamol_binding.py | 16 +- .../0_qed/errors.csv | 13 +- .../1_test_evaluation_functions/0_qed/pop.csv | 20 +- .../0_qed/steps.csv | 102 +++++----- .../errors.csv | 48 +++-- .../pop.csv | 20 +- .../steps.csv | 22 +-- .../1_plogp/errors.csv | 11 +- .../1_plogp/pop.csv | 20 +- .../1_plogp/steps.csv | 86 ++++---- .../2_norm_plogp/errors.csv | 25 +++ .../2_norm_plogp/pop.csv | 20 +- .../2_norm_plogp/steps.csv | 53 ++++- .../3_sascore/errors.csv | 134 ++++++++++--- .../3_sascore/pop.csv | 20 +- .../3_sascore/steps.csv | 102 +++++----- .../4_norm_sascore/errors.csv | 122 ++---------- .../4_norm_sascore/pop.csv | 20 +- .../4_norm_sascore/steps.csv | 102 +++++----- .../5_clscore/errors.csv | 186 +----------------- .../5_clscore/pop.csv | 20 +- .../5_clscore/steps.csv | 102 +++++----- .../6_homo/errors.csv | 32 +-- .../6_homo/pop.csv | 20 +- .../6_homo/steps.csv | 22 +-- .../7_lumo/errors.csv | 50 ++--- .../7_lumo/pop.csv | 20 +- .../7_lumo/steps.csv | 22 +-- 28 files changed, 690 insertions(+), 740 deletions(-) diff --git a/evomol/guacamol_binding.py b/evomol/guacamol_binding.py index 7199bb0..4cb2fb0 100644 --- a/evomol/guacamol_binding.py +++ b/evomol/guacamol_binding.py @@ -138,7 +138,7 @@ def _get_benchmark_name(self, curr_benchmark_id): return benchmark_names_list[curr_benchmark_id] def generate_optimized_molecules(self, scoring_function: ScoringFunction, number_molecules: int, - starting_population: Optional[List[str]] = None, name=None) -> List[str]: + starting_population: Optional[List[str]] = None) -> List[str]: instance = self.pop_alg.copy_instance_with_parameters() @@ -146,15 +146,15 @@ def generate_optimized_molecules(self, scoring_function: ScoringFunction, number self.curr_benchmark_id += 1 # Extracting benchmark name - # curr_benchmark_name = self._get_benchmark_name(self.curr_benchmark_id) + curr_benchmark_name = self._get_benchmark_name(self.curr_benchmark_id) # Setting folder to save the results - # instance.output_folder_path = join(self.output_save_path, curr_benchmark_name) - instance.output_folder_path = join(self.output_save_path, name) + instance.output_folder_path = join(self.output_save_path, curr_benchmark_name) + # instance.output_folder_path = join(self.output_save_path, name) # Extracting GuacaMol evaluation function - guacamol_evaluation_strategy = GuacamolEvaluationStrategy(scoring_function, name) - # guacamol_evaluation_strategy = GuacamolEvaluationStrategy(scoring_function, curr_benchmark_name) + # guacamol_evaluation_strategy = GuacamolEvaluationStrategy(scoring_function, name) + guacamol_evaluation_strategy = GuacamolEvaluationStrategy(scoring_function, curr_benchmark_name) # Merging the evaluation strategy of the PopAlg instance to the GuacaMol objective if isinstance(instance.evaluation_strategy, UndefinedGuacaMolEvaluationStrategy): @@ -166,8 +166,8 @@ def generate_optimized_molecules(self, scoring_function: ScoringFunction, number instance.mutation_strategy.evaluation_strategy = instance.evaluation_strategy # Setting additional stop criterion, stopping the execution when best possible score is obtained - # instance.kth_score_to_record_key = curr_benchmark_name - instance.kth_score_to_record_key = name + instance.kth_score_to_record_key = curr_benchmark_name + # instance.kth_score_to_record_key = name additional_stop_criterion = KthScoreMaxValue(1, round=3) instance.stop_criterion_strategy.set_additional_strategy(additional_stop_criterion) instance.stop_criterion_strategy.set_pop_alg_instance(instance) diff --git a/evomol/test/1_test_evaluation_functions/0_qed/errors.csv b/evomol/test/1_test_evaluation_functions/0_qed/errors.csv index 91672f6..611564c 100644 --- a/evomol/test/1_test_evaluation_functions/0_qed/errors.csv +++ b/evomol/test/1_test_evaluation_functions/0_qed/errors.csv @@ -1,6 +1,13 @@ step,error 0,No more individual to be mutated +7,No improver found 8,No improver found +8,No improver found +8,No improver found +8,No improver found +9,No improver found +9,No improver found +9,No improver found 9,No improver found 9,No improver found 9,No improver found @@ -12,9 +19,13 @@ step,error 10,No improver found 10,No improver found 10,No improver found +10,No improver found +11,No improver found +11,No improver found +11,No improver found +11,No improver found 11,No improver found 11,No improver found -12,No improver found 12,No improver found 12,No improver found 13,No improver found diff --git a/evomol/test/1_test_evaluation_functions/0_qed/pop.csv b/evomol/test/1_test_evaluation_functions/0_qed/pop.csv index d2119a0..db34141 100644 --- a/evomol/test/1_test_evaluation_functions/0_qed/pop.csv +++ b/evomol/test/1_test_evaluation_functions/0_qed/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,qed,total,history_data -CC(P)CC1(P)CCNCC(P)OC1C(F)P,0,0,0.8041986616768374,0.8041986616768374,C -CC(P)CC1(P)C(C(F)P)CCNN1P,0,0,0.7991116063365711,0.7991116063365711, -CC(P)CC1(P)C(P)NCCCC1C(F)P,3,0,0.7902886802816198,0.7902886802816198, -CC(P)CC1(C(F)PP)CCCNN(P)C1,0,0,0.8034416419846797,0.8034416419846797, -CC(P)CC1(C(F)P)CCCNN(P)C1P,2,0,0.8054178782221852,0.8054178782221852, -CC(P)CC1C(C(F)PP)CCCNN1P,0,0,0.803440939217587,0.803440939217587, -CC(P)CC1(C(P)CF)CCCNN(P)C1P,0,0,0.8016037613062327,0.8016037613062327, -CC(P)CC1(P)CNCC(P)OC1C(F)P,1,0,0.8000467663981665,0.8000467663981665, -CC(P)CC1(P)C(C(F)CP)CCCNN1P,0,0,0.8016037613062327,0.8016037613062327, -CC(P)CC1(P)C(C(F)P)CCCNN1P,4,0,0.8054178782221852,0.8054178782221852, +CC1CC2COCC1C2C1(CC(O)CP)PC1F,3,0,0.8054397332661329,0.8054397332661329,C +OCCC1(C(CP)C2CCCCOC2)PC1F,4,0,0.7836245688754945,0.7836245688754945, +CC1COCCC(C2(CC(O)CP)CP2)C1,0,0,0.7862322704733017,0.7862322704733017, +CC1(C2(CC(O)CP)PC2F)C2CCC1COC2,0,0,0.8063275495325761,0.8063275495325761, +OC(CP)CC1(C2CC3CCC2COC3)PC1F,1,0,0.806327549532576,0.806327549532576, +CC(O)C1(C2C3COCC2C(C)(P)C3)PC1F,0,0,0.7829783965622259,0.7829783965622259, +OCCC1(C(CP)C2CCCCCOC2)PC1F,1,0,0.7901287439413213,0.7901287439413213, +OC(CP)CC1(C2C3CCC2COC3)PC1F,3,0,0.7971491942494499,0.7971491942494499, +OCCC1CCCCOCC1C(OP)C1PC1F,0,0,0.7914549818740849,0.7914549818740849, +OCCC1CC(F)CCOCC1C(CP)C1PC1F,1,0,0.7908670554197845,0.7908670554197845, diff --git a/evomol/test/1_test_evaluation_functions/0_qed/steps.csv b/evomol/test/1_test_evaluation_functions/0_qed/steps.csv index d79b55c..cfe2185 100644 --- a/evomol/test/1_test_evaluation_functions/0_qed/steps.csv +++ b/evomol/test/1_test_evaluation_functions/0_qed/steps.csv @@ -1,52 +1,52 @@ qed_mean,qed_med,qed_min,qed_max,qed_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps 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+0.7902224074746331,0.790497899680553,0.7744392520012903,0.806327549532576,0.009971480357381908,0.7902224074746331,0.790497899680553,0.7744392520012903,0.806327549532576,0.009971480357381908,397,2,4.898581504821777 +0.7940530043726948,0.7911610186469347,0.7829783965622259,0.8063275495325761,0.008748918789065705,0.7940530043726948,0.7911610186469347,0.7829783965622259,0.8063275495325761,0.008748918789065705,404,2,5.020081043243408 diff --git a/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/errors.csv b/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/errors.csv index a4a8a15..2862054 100644 --- a/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/errors.csv +++ b/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/errors.csv @@ -1,19 +1,35 @@ step,error -0,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) 0,No more individual to be mutated -0,No replacement occured +1,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) 1,No more individual to be mutated -2,"expected str, bytes or os.PathLike object, not NoneTypeCO ChB-1406_AddA-4 (Evaluation error)" -2,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) -2,No more individual to be mutated -2,No replacement occured -6,"expected str, bytes or os.PathLike object, not NoneTypeNCN Sub-7 (Evaluation error)" -7,DFT error in cache for NNNF (Evaluation error)NNN AddA-11 (Evaluation error) -8,"expected str, bytes or os.PathLike object, not NoneTypeNN ChB-2109 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeNNN ChB-1406 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeCN AddA-7 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeCCCN InsA-1 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeCCN Sub-10 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeNNO RmA-0_AddA-10 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeNN ChB-2109 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeNCN ChB-740 (Evaluation error)" +3,"expected str, bytes or os.PathLike object, not NoneTypeC=O AddA-10 (Evaluation error)" +3,DFT error in cache for (Evaluation error)N RmA-0 (Evaluation error) +3,DFT error in cache for (Evaluation error)O Sub-3_RmA-0 (Evaluation error) +5,"expected str, bytes or os.PathLike object, not NoneTypeCCCO InsA-73 (Evaluation error)" +6,"expected str, bytes or os.PathLike object, not NoneTypeCCN Sub-4 (Evaluation error)" +6,"expected str, bytes or os.PathLike object, not NoneTypeCCCO InsA-1 (Evaluation error)" +6,"expected str, bytes or os.PathLike object, not NoneTypeCCO AddA-12_AddA-17 (Evaluation error)" +6,"expected str, bytes or os.PathLike object, not NoneTypeCO AddA-4 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCN AddA-7 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCCN Sub-10 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCCCO MoveFG-1446_InsA-73 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCCO AddA-9_InsA-37 (Evaluation error)" +7,DFT error in cache for (Evaluation error)CO RmA-0_RmA-0 (Evaluation error) +7,"expected str, bytes or os.PathLike object, not NoneTypeC=O AddA-10 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCF InsA-0 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCC InsA-0 (Evaluation error)" +8,DFT error in cache for (Evaluation error)CN RmA-0_RmA-0 (Evaluation error) +8,"expected str, bytes or os.PathLike object, not NoneTypeCCN Sub-7 (Evaluation error)" +8,"expected str, bytes or os.PathLike object, not NoneTypeNCCO CutA-3_MoveFG-1406 (Evaluation error)" +8,"expected str, bytes or os.PathLike object, not NoneTypeCCCO Sub-0_AddA-18 (Evaluation error)" +8,"expected str, bytes or os.PathLike object, not NoneTypeCCO AddA-15 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeNN InsA-0_InsA-1 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCCN ChB-703_Sub-1 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeNCCO Sub-1 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeNO AddA-10 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCCCO ChB-2147 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCCO AddA-5 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCO AddA-4_InsA-0 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeC=O InsA-0_AddA-4 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCNN ChB-704 (Evaluation error)" +9,No more individual to be mutated diff --git a/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/pop.csv b/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/pop.csv index eb318a5..52c81a9 100644 --- a/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/pop.csv +++ b/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,homo,CLScore,total,history_data -NN,0,2,-4.926349149452,3.620136054973757,0.888315678997693,C -NCO,0,0,-5.9720826769235,3.5232107416210448,0.7365119250867458, -CNCN,0,0,-5.285539432112,2.6691704608155957,0.847406858938656, -CN,5,1,-5.4550663609735,5.8039292682740395,0.8241807869604748, -NCN,3,2,-5.275743333494,3.228764090638554,0.8486762834006953, -NCNN,0,0,-5.481461404472,2.1425681906084177,0.8189968735776544, -NNN,2,2,-5.3271728512385,2.041762011097888,0.8382325688338563, -CCN,0,1,-5.4996930324555,5.805508570263347,0.8176202548507121, -NNO,0,1,-5.7753443630120005,1.71132995949053,0.6895567518570765, -CCCN,0,1,-5.498332463203,5.4720781171645445,0.8178230516955983, +NCCO,0,2,-5.895618684933,5.04263459870077,0.7510801316271105,C +NN,0,1,-4.926349149452,3.620136054973757,0.888315678997693, +CO,3,3,-6.6790344605225,6.116836916540784,0.5795595434789591, +C=O,1,3,-7.0708784052425,3.328238363227866,0.4822878076611331, +CNN,0,1,-5.730173463829,3.963136821248218,0.7807130523033713, +CCO,2,4,-6.655360555529,5.864771031732688,0.585317057423957, +CN,4,2,-5.4550663609735,5.8039292682740395,0.8241807869604748, +NO,2,1,-6.3546747507265,3.905787502935296,0.6559562463986981, +CCCO,0,5,-6.6270607150770005,5.3721503186416175,0.5921690219075227, +CCN,0,4,-5.4996930324555,5.805508570263346,0.8176202548507121, diff --git a/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/steps.csv b/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/steps.csv index c990fd0..1ee7577 100644 --- a/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/steps.csv +++ b/evomol/test/1_test_evaluation_functions/10_{'type': 'product_sigm_lin', 'functions': ['homo', 'clscore'], 'a': [-1, -1], 'b': [-7, 1.5], 'lambda': [1, 10]}/steps.csv @@ -1,12 +1,12 @@ homo_mean,homo_med,homo_min,homo_max,homo_std,CLScore_mean,CLScore_med,CLScore_min,CLScore_max,CLScore_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps --10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,0.0,0.0,0.0,0.0,0.0,8.286728852972363e-09,8.286728852972363e-09,8.286728852972363e-09,8.286728852972363e-09,0.0,1,0,0.0007169246673583984 --10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,0.0,0.0,0.0,0.0,0.0,8.286728852972363e-09,8.286728852972363e-09,8.286728852972363e-09,8.286728852972363e-09,0.0,1,0,0.0028772354125976562 --8.630090768607499,-8.630090768607499,-10.581147076692499,-6.6790344605225,1.9510563080849996,3.058418458270392,3.058418458270392,0.0,6.116836916540784,3.058418458270392,0.289779775882844,0.289779775882844,8.286728852972363e-09,0.5795595434789591,0.2897797675961151,2,1,0.004967212677001953 --8.630090768607499,-8.630090768607499,-10.581147076692499,-6.6790344605225,1.9510563080849996,3.058418458270392,3.058418458270392,0.0,6.116836916540784,3.058418458270392,0.289779775882844,0.289779775882844,8.286728852972363e-09,0.5795595434789591,0.2897797675961151,2,0,0.0072209835052490234 --7.3426521134293745,-6.667197508025749,-10.581147076692499,-5.4550663609735,1.9341398394871678,4.446384304136878,5.834350150003364,0.0,6.116836916540784,2.569800310774941,0.4972643490375299,0.5824383004514581,8.286728852972363e-09,0.8241807869604748,0.30359181496249754,4,2,0.010976552963256836 --6.984028734624584,-6.667197508025749,-10.581147076692499,-5.275743333494,1.7545764728548243,3.8003247337102337,4.516346679456297,0.0,6.116836916540784,2.326034510669924,0.5417311847288928,0.5824383004514581,8.286728852972363e-09,0.8486762834006953,0.2850314365770222,6,2,0.01751708984375 --6.6131829087015,-6.1647392830775,-10.581147076692499,-5.275743333494,1.651970645354172,3.105463801669911,2.635263050868221,0.0,6.116836916540784,2.4014312524244987,0.5110774898648132,0.5824383004514581,8.286728852972363e-09,0.8486762834006953,0.3281245594951908,8,2,0.02051568031311035 --6.4179140095827005,-5.7247311868190005,-10.581147076692499,-5.275743333494,1.5295627355468506,3.2027118490014366,2.635263050868221,0.0,6.116836916540784,2.3148407535311106,0.5595999722471181,0.6374369046405168,8.286728852972363e-09,0.8486762834006953,0.31043987921175337,10,2,0.02925395965576172 --5.8349917190416,-5.49901274782925,-7.257820620536,-4.926349149452,0.7197076550455409,4.145276311525146,4.546107086069151,1.71132995949053,6.116836916540784,1.7645018233607372,0.7301935406321565,0.8177216532731553,0.4126534288225422,0.888315678997693,0.1486714613924953,12,2,0.03472471237182617 --5.653845528763751,-5.4898969338375,-6.655360555529,-4.926349149452,0.5379748254277811,3.7775363438026774,3.4244500728061555,1.71132995949053,5.864771031732689,1.6909892238822661,0.7715110699009594,0.8184099626366264,0.585317057423957,0.888315678997693,0.10440470220885982,14,2,0.04869556427001953 --5.4496785067335995,-5.46826388272275,-5.9720826769235,-4.926349149452,0.2703606001123677,3.601845746494772,3.3759874161297994,1.71132995949053,5.805508570263347,1.4951944387054568,0.8127321034199163,0.8215888302690646,0.6895567518570765,0.888315678997693,0.05482635103186308,24,2,0.06734609603881836 +-10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,0.0,0.0,0.0,0.0,0.0,8.286728852972363e-09,8.286728852972363e-09,8.286728852972363e-09,8.286728852972363e-09,0.0,1,0,0.0007762908935546875 +-8.7851956633925,-8.7851956633925,-10.581147076692499,-6.989244250092501,1.7959514132999992,0.0,0.0,0.0,0.0,0.0,8.103019317414667e-08,8.103019317414667e-08,8.286728852972363e-09,1.5377365749532098e-07,7.274346432117431e-08,2,1,0.009419918060302734 +-8.083141929102501,-6.989244250092501,-10.581147076692499,-6.6790344605225,1.7708905135413024,2.038945638846928,0.0,0.0,6.116836916540784,2.8835045753988005,0.19318656851311514,1.5377365749532098e-07,8.286728852972363e-09,0.5795595434789591,0.2732069506655749,3,1,0.02475905418395996 +-7.3988844406352,-6.989244250092501,-10.581147076692499,-5.6741180106260005,1.6670447961445536,1.88901505595373,0.0,0.0,6.116836916540784,2.475923062533184,0.21236955098235394,2.41711291182041e-07,8.286728852972363e-09,0.5795595434789591,0.26191092490920287,5,2,0.04610300064086914 +-7.0149784456683575,-6.6790344605225,-10.581147076692499,-5.4550663609735,1.56728890424133,3.0162536542536253,3.328238363227866,0.0,6.116836916540784,2.7487528580952687,0.35304937132802877,0.4822878076611331,8.286728852972363e-09,0.8241807869604748,0.3202351392775129,7,2,0.11058425903320312 +-7.290776631318778,-6.6790344605225,-10.581147076692499,-5.4550663609735,1.6632679356855777,3.247653204907014,3.328238363227866,0.0,6.116836916540784,2.5393027592097055,0.34626783075137063,0.4822878076611331,8.286728852972363e-09,0.8241807869604748,0.30996599234347594,9,2,0.1821610927581787 +-6.979366517319349,-6.667197508025749,-9.8850798471135,-5.4550663609735,1.420573816528622,4.158601792427118,5.5880397934578285,0.0,6.5516305098446965,2.3800397475169226,0.4028681254275696,0.5309236755700462,1.5377365749532098e-07,0.8241807869604748,0.3159520980307811,11,2,0.20459938049316406 +-7.209819737307799,-6.667197508025749,-9.8850798471135,-5.4550663609735,1.438836495346014,4.626542614707018,5.5880397934578285,1.543179915337374,6.5516305098446965,1.6659515979766124,0.4592772451186381,0.5309236755700462,0.05289585555861117,0.8241807869604748,0.2633524955381837,14,2,0.26117825508117676 +-6.52052814260625,-6.52542619191525,-8.5441027918495,-5.4550663609735,0.8400644765452466,4.5919264793115415,5.207392458671194,1.543179915337374,6.116836916540784,1.4553594581744485,0.5852262442704201,0.5887430396657398,0.17593962710726693,0.8241807869604748,0.18990706802041965,27,2,0.4565846920013428 +-6.24313528340655,-6.49086773290175,-7.267616719154,-4.926349149452,0.7268391129522117,4.8407273931601775,5.207392458671194,3.328238363227866,6.116836916540784,1.0575178468987794,0.6609978809051913,0.6240626341531104,0.43349227974565246,0.888315678997693,0.14552186456562208,37,2,0.6457130908966064 +-6.08939095787405,-6.12514671782975,-7.0708784052425,-4.926349149452,0.6526978934384805,4.8823129446538385,5.207392458671194,3.328238363227866,6.116836916540784,1.0130798989462213,0.6957199581609632,0.7035181890129043,0.4822878076611331,0.888315678997693,0.1273902774472711,54,1,0.9401729106903076 diff --git a/evomol/test/1_test_evaluation_functions/1_plogp/errors.csv b/evomol/test/1_test_evaluation_functions/1_plogp/errors.csv index 8c624f9..cf8367f 100644 --- a/evomol/test/1_test_evaluation_functions/1_plogp/errors.csv +++ b/evomol/test/1_test_evaluation_functions/1_plogp/errors.csv @@ -1,8 +1,11 @@ step,error -0,float division by zeroC RmA-0 (Evaluation error) 0,No more individual to be mutated -0,No replacement occured -1,float division by zeroC RmA-0 (Evaluation error) +1,float division by zeroP RmA-0 (Evaluation error) 1,No more individual to be mutated -1,No replacement occured +2,float division by zeroC Sub-4_RmA-0 (Evaluation error) +2,float division by zeroP RmA-0 (Evaluation error) 2,No more individual to be mutated +3,float division by zeroF RmA-0 (Evaluation error) +4,float division by zeroCBr RmA-1_RmA-0 (Evaluation error) +4,float division by zeroBr RmA-0 (Evaluation error) +27,No improver found diff --git a/evomol/test/1_test_evaluation_functions/1_plogp/pop.csv b/evomol/test/1_test_evaluation_functions/1_plogp/pop.csv index 87ff366..ab624a9 100644 --- a/evomol/test/1_test_evaluation_functions/1_plogp/pop.csv +++ b/evomol/test/1_test_evaluation_functions/1_plogp/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,penalized_logP,total,history_data -CCCCCCCCCC,4,0,2.920889355662899,2.920889355662899,C -CCCCCCCC(C)(C)CC,2,0,2.745785361669091,2.745785361669091, -CCCCCCC(C)(C)CC,0,0,2.3285312286895117,2.3285312286895117, -CC(C)CCCCCC(C)C,2,0,2.545500724710732,2.545500724710732, -CCCCCCCC(C)C,3,0,2.4678716589655147,2.4678716589655147, -CCCCCCCCCCC(C)(C)CC,0,0,3.949263504085395,3.949263504085395, -CCCCCCCCC,1,0,2.4942787097673262,2.4942787097673262, -CCCCCCCCC(C)(C)CC,1,0,3.1536793708702984,3.1536793708702984, -CCCCCCCCCCl,0,0,2.229617446511302,2.229617446511302, -CCCCCCCC(C)(C)C,1,0,2.5803163745781053,2.5803163745781053, +CCCCCCCC(CCC)CCCCCC,0,0,4.4173877777283925,4.4173877777283925,C +CCCCCCCC(CCCC)CCCCCC,1,0,4.898991449647444,4.898991449647444, +CCCCCCCC(CC)(CC)CCCCCCC,2,0,5.4050061690357465,5.4050061690357465, +CCCCCCC(CCCC)CCCCCC,8,0,4.898335786358378,4.898335786358378, +CCCCCC(CCCC)CCCCC,0,0,4.096054253763978,4.096054253763978, +CCCCCCCC(C)C(C)(CC)CCCCCCC,0,0,4.62262512464708,4.62262512464708, +CCCCCCCC(CC)(CC)CCCCC(C)C,0,0,5.049874429256556,5.049874429256556, +CCCCCCC(CCCC)CCC(C)CCCC,0,0,4.513371699432592,4.513371699432592, +CCCCCCC(CC)(CC)CCCCC,7,0,4.093829496679647,4.093829496679647, +CCCCCCC(CC)(CC)CCCCCC,2,0,4.53798450658556,4.53798450658556, diff --git a/evomol/test/1_test_evaluation_functions/1_plogp/steps.csv b/evomol/test/1_test_evaluation_functions/1_plogp/steps.csv index 1c2497e..ed665d7 100644 --- a/evomol/test/1_test_evaluation_functions/1_plogp/steps.csv +++ b/evomol/test/1_test_evaluation_functions/1_plogp/steps.csv @@ -1,36 +1,52 @@ penalized_logP_mean,penalized_logP_med,penalized_logP_min,penalized_logP_max,penalized_logP_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps --6.692315384615385,-6.692315384615385,-6.692315384615385,-6.692315384615385,0.0,-6.692315384615385,-6.692315384615385,-6.692315384615385,-6.692315384615385,0.0,1,0,0.32559967041015625 --6.692315384615385,-6.692315384615385,-6.692315384615385,-6.692315384615385,0.0,-6.692315384615385,-6.692315384615385,-6.692315384615385,-6.692315384615385,0.0,2,0,0.32652783393859863 --6.692315384615385,-6.692315384615385,-6.692315384615385,-6.692315384615385,0.0,-6.692315384615385,-6.692315384615385,-6.692315384615385,-6.692315384615385,0.0,3,0,0.3277316093444824 --5.264353190243926,-5.264353190243926,-6.692315384615385,-3.836390995872468,1.4279621943714584,-5.264353190243926,-5.264353190243926,-6.692315384615385,-3.836390995872468,1.4279621943714584,4,1,0.32885193824768066 --5.036006239396093,-5.264353190243926,-6.851184615384615,-2.764133961711905,1.7775483748549277,-5.036006239396093,-5.264353190243926,-6.851184615384615,-2.764133961711905,1.7775483748549277,6,2,0.3310377597808838 --4.760777018629569,-4.210318577096522,-6.851184615384615,-2.764133961711905,1.5033824792249324,-4.760777018629569,-4.210318577096522,-6.851184615384615,-2.764133961711905,1.5033824792249324,8,2,0.3337099552154541 --4.656154715379312,-4.210318577096522,-6.963207692307693,-1.7213679189493913,1.856141670573695,-4.656154715379312,-4.210318577096522,-6.963207692307693,-1.7213679189493913,1.856141670573695,10,2,0.33594846725463867 --4.298766714999033,-3.982693248022956,-6.963207692307693,-1.7213679189493913,1.8328318230256568,-4.298766714999033,-3.982693248022956,-6.963207692307693,-1.7213679189493913,1.8328318230256568,12,2,0.33853626251220703 --3.2106188919567993,-3.156082350243789,-6.692315384615385,-1.1706339617119064,1.560671778389071,-3.2106188919567993,-3.156082350243789,-6.692315384615385,-1.1706339617119064,1.560671778389071,14,2,0.34148359298706055 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+4.653346069313537,4.58030481561632,4.093829496679647,5.4050061690357465,0.39442913546145264,4.653346069313537,4.58030481561632,4.093829496679647,5.4050061690357465,0.39442913546145264,364,2,4.581115961074829 diff --git a/evomol/test/1_test_evaluation_functions/2_norm_plogp/errors.csv b/evomol/test/1_test_evaluation_functions/2_norm_plogp/errors.csv index bbda237..8c4e0ce 100644 --- a/evomol/test/1_test_evaluation_functions/2_norm_plogp/errors.csv +++ b/evomol/test/1_test_evaluation_functions/2_norm_plogp/errors.csv @@ -1,2 +1,27 @@ step,error +0,float division by zeroC RmA-0 (Evaluation error) 0,No more individual to be mutated +0,No replacement occured +1,float division by zeroC RmA-0 (Evaluation error) +1,No more individual to be mutated +1,No replacement occured +2,float division by zeroC RmA-0 (Evaluation error) +2,No more individual to be mutated +2,No replacement occured +3,No more individual to be mutated +4,float division by zeroC RmA-0 (Evaluation error) +4,No more individual to be mutated +22,No improver found +23,No improver found +23,No improver found +23,No improver found +26,No improver found +34,No improver found +35,No improver found +35,No improver found +38,No improver found +46,No improver found +46,No improver found +46,No improver found +47,No improver found +47,No improver found diff --git a/evomol/test/1_test_evaluation_functions/2_norm_plogp/pop.csv b/evomol/test/1_test_evaluation_functions/2_norm_plogp/pop.csv index 472a512..8f65371 100644 --- a/evomol/test/1_test_evaluation_functions/2_norm_plogp/pop.csv +++ b/evomol/test/1_test_evaluation_functions/2_norm_plogp/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,penalized_logP,total,history_data -C,1,0,-6.229620227953575,-6.229620227953575,C -CBr,0,0,-1.34782575958846,-1.34782575958846, -,0,0,,, -,0,0,,, -,0,0,,, -,0,0,,, -,0,0,,, -,0,0,,, -,0,0,,, -,0,0,,, +CCCCCC(CCCCC)C1CCCCC1,0,0,3.970662179392006,3.970662179392006,C +CCCCCCCC1CCC(CCCC)CC1,4,2,4.256667323703507,4.256667323703507, +CCCCCCCC1CCC(CCCCC)CC1,0,0,4.580260958067939,4.580260958067939, +CCCCCCCC(C)CCCCCCC,4,1,4.429186427232594,4.429186427232594, +CCCCCCCC1CCC(CCC)CC1,0,0,3.9961027897409473,3.9961027897409473, +CCCCCCCC(CCC)CCCCCCC,0,0,4.841042529146145,4.841042529146145, +CCCCCCC1CCC(CCCC)CC1,4,0,3.9982659154175413,3.9982659154175413, +CCCCC(CCCC)CCCCC(C)C,0,0,4.00667017351114,4.00667017351114, +CCCCCCC1CCC(CCCCC)CC1,6,1,4.2782387372596915,4.2782387372596915, +CCCCCC1CCC(CCCCC)CC1,1,1,4.021244160292611,4.021244160292611, diff --git a/evomol/test/1_test_evaluation_functions/2_norm_plogp/steps.csv b/evomol/test/1_test_evaluation_functions/2_norm_plogp/steps.csv index 054d78f..2107428 100644 --- a/evomol/test/1_test_evaluation_functions/2_norm_plogp/steps.csv +++ b/evomol/test/1_test_evaluation_functions/2_norm_plogp/steps.csv @@ -1,3 +1,52 @@ penalized_logP_mean,penalized_logP_med,penalized_logP_min,penalized_logP_max,penalized_logP_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps --6.229620227953575,-6.229620227953575,-6.229620227953575,-6.229620227953575,0.0,-6.229620227953575,-6.229620227953575,-6.229620227953575,-6.229620227953575,0.0,1,0,0.0008237361907958984 --3.7887229937710174,-3.7887229937710174,-6.229620227953575,-1.34782575958846,2.4408972341825574,-3.7887229937710174,-3.7887229937710174,-6.229620227953575,-1.34782575958846,2.4408972341825574,2,1,0.002434253692626953 +-6.229620227953575,-6.229620227953575,-6.229620227953575,-6.229620227953575,0.0,-6.229620227953575,-6.229620227953575,-6.229620227953575,-6.229620227953575,0.0,1,0,0.001073598861694336 +-6.229620227953575,-6.229620227953575,-6.229620227953575,-6.229620227953575,0.0,-6.229620227953575,-6.229620227953575,-6.229620227953575,-6.229620227953575,0.0,2,0,0.007626533508300781 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+4.237834119376412,4.138955741998059,3.970662179392006,4.841042529146145,0.2841258945891724,4.237834119376412,4.138955741998059,3.970662179392006,4.841042529146145,0.2841258945891724,886,2,9.970647811889648 diff --git a/evomol/test/1_test_evaluation_functions/3_sascore/errors.csv b/evomol/test/1_test_evaluation_functions/3_sascore/errors.csv index 460e70a..3a88774 100644 --- a/evomol/test/1_test_evaluation_functions/3_sascore/errors.csv +++ b/evomol/test/1_test_evaluation_functions/3_sascore/errors.csv @@ -1,24 +1,66 @@ step,error 0,No more individual to be mutated +1,float division by zeroC RmA-0 (Evaluation error) +1,No more individual to be mutated +16,No improver found +19,No improver found +20,No improver found +20,No improver found +21,No improver found +21,No improver found +21,No improver found +21,No improver found +21,No improver found +21,No improver found +21,No improver found +21,No improver found +22,No improver found +22,No improver found +22,No improver found +22,No improver found +22,No improver found +23,No improver found +23,No improver found +23,No improver found +23,No improver found +23,No improver found +24,No improver found +24,No improver found +24,No improver found +24,No improver found +24,No improver found +24,No improver found +24,No improver found +24,No improver found +25,No improver found +25,No improver found +25,No improver found +25,No improver found +25,No improver found +26,No improver found +26,No improver found +26,No improver found +26,No improver found +26,No improver found +26,No improver found +26,No improver found +27,No improver found +27,No improver found +27,No improver found +27,No improver found +27,No improver found +28,No improver found +28,No improver found +28,No improver found +28,No improver found 28,No improver found 29,No improver found 29,No improver found 29,No improver found 29,No improver found 29,No improver found -29,No improver found -29,No improver found -29,No improver found -30,No improver found -30,No improver found -30,No improver found 30,No improver found 30,No improver found -30,No improver found -30,No improver found -30,No improver found -31,No improver found -31,No improver found 31,No improver found 31,No improver found 31,No improver found @@ -26,9 +68,6 @@ step,error 31,No improver found 31,No improver found 31,No improver found -31,No more individual to be mutated -32,No improver found -32,No improver found 32,No improver found 32,No improver found 32,No improver found @@ -36,8 +75,15 @@ step,error 33,No improver found 33,No improver found 33,No improver found +33,No improver found +33,No improver found +33,No improver found +33,No improver found +33,No improver found +33,No improver found +33,No more individual to be mutated +34,No improver found 34,No improver found -35,No improver found 35,No improver found 35,No improver found 35,No improver found @@ -46,31 +92,55 @@ step,error 35,No improver found 35,No improver found 36,No improver found -37,No improver found -37,No improver found -37,No improver found +36,No improver found +36,No improver found +36,No improver found +36,No improver found +36,No improver found +36,No improver found +36,No improver found +36,No improver found +36,No more individual to be mutated 37,No improver found 37,No improver found 37,No improver found 37,No improver found 37,No improver found 38,No improver found +38,No improver found +38,No improver found +38,No improver found +38,No improver found 39,No improver found 39,No improver found 39,No improver found 39,No improver found 39,No improver found -39,No improver found -39,No improver found -39,No improver found +40,No improver found +40,No improver found +40,No improver found +40,No improver found +41,No improver found 41,No improver found 41,No improver found 41,No improver found 41,No improver found +41,No improver found +41,No improver found +42,No improver found 42,No improver found 42,No improver found 42,No improver found +42,No improver found +43,No improver found 43,No improver found +43,No improver found +43,No improver found +43,No improver found +43,No improver found +43,No improver found +43,No improver found +44,No improver found 44,No improver found 44,No improver found 44,No improver found @@ -78,16 +148,32 @@ step,error 45,No improver found 45,No improver found 45,No improver found +45,No improver found +45,No improver found +45,No improver found +45,No improver found +46,No improver found +46,No improver found +46,No improver found +46,No improver found 46,No improver found 46,No improver found 46,No improver found 47,No improver found +47,No improver found +47,No improver found +47,No improver found +47,No improver found 48,No improver found 48,No improver found 48,No improver found 48,No improver found 48,No improver found -48,No improver found -48,No improver found -48,No improver found +49,No improver found +49,No improver found +49,No improver found +49,No improver found +49,No improver found +49,No improver found +49,No improver found 49,No improver found diff --git a/evomol/test/1_test_evaluation_functions/3_sascore/pop.csv b/evomol/test/1_test_evaluation_functions/3_sascore/pop.csv index 24be8b1..16c2907 100644 --- a/evomol/test/1_test_evaluation_functions/3_sascore/pop.csv +++ b/evomol/test/1_test_evaluation_functions/3_sascore/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,SAScore,total,history_data -C1CCCCCCCCC1,3,18,1.0,1.0,C -C1CCCC1,11,12,1.0,1.0, -C1CCCCCC1,12,13,1.0,1.0, -C1CCCCCCCCCC1,1,13,1.0,1.0, -C1CCCCCCCCCCCC1,12,1,1.0,1.0, -C1CCCCCCCC1,3,8,1.0,1.0, -C1CCCCCCCCCCC1,1,6,1.0,1.0, -C1CCC1,1,7,1.0,1.0, -C1CCCCCCC1,0,0,1.0,1.0, -C1CCCCC1,0,0,1.0,1.0, +C1CCCCCCC1,4,29,1.0,1.0,C +C1CCCCC1,19,15,1.0,1.0, +C1CCCCCCCCC1,1,28,1.0,1.0, +C1CCCCCC1,3,28,1.0,1.0, +C1CCCCCCCCCC1,0,27,1.0,1.0, +C1CCCCCCCCCCC1,6,21,1.0,1.0, +C1CCCCCCCCCCCC1,19,5,1.0,1.0, +C1CCCCCCCC1,1,12,1.0,1.0, +C1CCCCCCCCCCCCCCCC1,0,0,1.0,1.0, +C1CCCCCCCCCCCCCC1,1,0,1.0,1.0, diff --git a/evomol/test/1_test_evaluation_functions/3_sascore/steps.csv b/evomol/test/1_test_evaluation_functions/3_sascore/steps.csv index da3e2ba..b6d9cb0 100644 --- a/evomol/test/1_test_evaluation_functions/3_sascore/steps.csv +++ b/evomol/test/1_test_evaluation_functions/3_sascore/steps.csv @@ -1,52 +1,52 @@ SAScore_mean,SAScore_med,SAScore_min,SAScore_max,SAScore_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps -7.3284153846153846,7.3284153846153846,7.3284153846153846,7.3284153846153846,0.0,7.3284153846153846,7.3284153846153846,7.3284153846153846,7.3284153846153846,0.0,1,0,0.0006151199340820312 -7.1462,7.1462,6.963984615384615,7.3284153846153846,0.18221538461538467,7.1462,7.1462,6.963984615384615,7.3284153846153846,0.18221538461538467,2,1,0.001718282699584961 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+1.0,1.0,1.0,1.0,0.0,1.0,1.0,1.0,1.0,0.0,4224,2,46.65754055976868 +1.0,1.0,1.0,1.0,0.0,1.0,1.0,1.0,1.0,0.0,4425,2,48.867520332336426 diff --git a/evomol/test/1_test_evaluation_functions/4_norm_sascore/errors.csv b/evomol/test/1_test_evaluation_functions/4_norm_sascore/errors.csv index e2e5e82..b9a79a8 100644 --- a/evomol/test/1_test_evaluation_functions/4_norm_sascore/errors.csv +++ b/evomol/test/1_test_evaluation_functions/4_norm_sascore/errors.csv @@ -1,27 +1,13 @@ step,error +0,float division by zeroC RmA-0 (Evaluation error) 0,No more individual to be mutated -16,No improver found -19,No improver found -20,No improver found -20,No improver found -20,No improver found -20,No improver found -20,No improver found -20,No improver found -20,No improver found -20,No improver found +0,No replacement occured +1,No more individual to be mutated +3,float division by zeroO RmA-0 (Evaluation error) +3,float division by zeroBr RmA-0 (Evaluation error) 21,No improver found 21,No improver found 21,No improver found -21,No improver found -21,No improver found -21,No improver found -21,No improver found -21,No improver found -22,No improver found -22,No improver found -22,No improver found -22,No improver found 22,No improver found 22,No improver found 22,No improver found @@ -32,6 +18,7 @@ step,error 23,No improver found 23,No improver found 23,No improver found +23,No improver found 24,No improver found 24,No improver found 24,No improver found @@ -45,43 +32,22 @@ step,error 26,No improver found 26,No improver found 26,No improver found -26,No improver found -27,No improver found -27,No improver found -27,No improver found -27,No improver found -27,No improver found 27,No improver found 27,No improver found 27,No improver found 28,No improver found +28,No improver found 29,No improver found 29,No improver found 29,No improver found 29,No improver found 29,No improver found 29,No improver found -29,No improver found -29,No improver found -30,No improver found 30,No improver found 30,No improver found 30,No improver found -30,No improver found -31,No improver found -31,No improver found -31,No improver found -31,No improver found -31,No improver found 31,No improver found 31,No improver found -31,No improver found -31,No improver found -31,No more individual to be mutated -32,No improver found -32,No improver found -32,No improver found -32,No improver found 32,No improver found 32,No improver found 32,No improver found @@ -93,35 +59,19 @@ step,error 33,No improver found 33,No improver found 33,No improver found +33,No improver found +33,No improver found +33,No improver found +33,No more individual to be mutated +33,No replacement occured 34,No improver found 34,No improver found 34,No improver found -34,No improver found -34,No improver found -34,No improver found -34,No improver found -34,No improver found -35,No improver found -35,No improver found 35,No improver found 35,No improver found -35,No improver found -36,No improver found -36,No improver found 36,No improver found 36,No improver found 36,No improver found -36,No improver found -36,No improver found -36,No improver found -36,No improver found -36,No more individual to be mutated -37,No improver found -37,No improver found -37,No improver found -37,No improver found -37,No improver found -37,No improver found 37,No improver found 37,No improver found 38,No improver found @@ -130,36 +80,16 @@ step,error 38,No improver found 38,No improver found 38,No improver found -38,No improver found -39,No improver found -39,No improver found 39,No improver found 39,No improver found 39,No improver found 40,No improver found 40,No improver found -40,No improver found -40,No improver found -40,No improver found -40,No improver found -40,No improver found -40,No improver found 41,No improver found 41,No improver found 41,No improver found -41,No improver found -41,No improver found -41,No improver found -41,No improver found -42,No improver found -42,No improver found 42,No improver found 42,No improver found -42,No improver found -42,No improver found -42,No improver found -42,No improver found -43,No improver found 43,No improver found 43,No improver found 43,No improver found @@ -167,42 +97,20 @@ step,error 44,No improver found 44,No improver found 44,No improver found -44,No improver found -44,No improver found -44,No improver found -44,No improver found -44,No improver found -44,No improver found -44,No more individual to be mutated -45,No improver found -45,No improver found -45,No improver found -45,No improver found -45,No improver found -45,No improver found 45,No improver found 45,No improver found 46,No improver found -47,No improver found -47,No improver found -47,No improver found -47,No improver found -47,No improver found +46,No improver found +46,No improver found +46,No improver found 47,No improver found 47,No improver found 47,No improver found 48,No improver found 48,No improver found -48,No improver found -48,No improver found -48,No improver found -49,No improver found -49,No improver found -49,No improver found 49,No improver found 49,No improver found 49,No improver found 49,No improver found 49,No improver found 49,No improver found -49,No more individual to be mutated diff --git a/evomol/test/1_test_evaluation_functions/4_norm_sascore/pop.csv b/evomol/test/1_test_evaluation_functions/4_norm_sascore/pop.csv index f0c0988..6f4ff43 100644 --- a/evomol/test/1_test_evaluation_functions/4_norm_sascore/pop.csv +++ b/evomol/test/1_test_evaluation_functions/4_norm_sascore/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,SAScore,total,history_data -C1CCCCCCCCCCCCCC1,1,0,1.0,1.0,C -C1CCCCCCCCC1,0,1,1.0,1.0, -C1CCCCCCCC1,1,20,1.0,1.0, -C1CCCCCCCCCC1,9,17,1.0,1.0, -C1CCCCC1,0,27,1.0,1.0, -C1CCCC1,6,27,1.0,1.0, -C1CCCCCC1,2,27,1.0,1.0, -C1CCCCCCCCCCC1,17,9,1.0,1.0, -C1CCCCCCC1,6,27,1.0,1.0, -C1CCC1,9,31,1.0,1.0, +C1CCCC1,0,0,1.0,1.0,C +C1CCCCCCC1,0,0,1.0,1.0, +C1CCCCCC1,4,2,1.0,1.0, +C1CCCCCCCCCCC1,0,4,1.0,1.0, 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improver found -17,No improver found -17,No improver found -17,No improver found -17,No improver found -17,No improver found -17,No improver found -17,No improver found -17,No improver found -17,No more individual to be mutated 18,No improver found 18,No improver found -18,No improver found -18,No improver found -18,No improver found -18,No improver found -18,No improver found -18,No improver found -18,No improver found -18,No improver found -18,No more individual to be mutated -18,No replacement occured 19,No improver found 19,No improver found 19,No improver found 19,No improver found 19,No improver found +19,No improver found +19,No improver found +19,No improver found +19,No improver found +19,No more individual to be mutated 20,No improver found 20,No improver found 20,No improver found @@ -49,10 +33,7 @@ step,error 21,No improver found 21,No improver found 21,No improver found -21,No improver found 21,No more individual to be mutated -21,No replacement occured -22,No improver found 22,No improver found 22,No improver found 22,No improver found @@ -61,9 +42,6 @@ step,error 22,No improver found 22,No improver found 22,No improver found -22,No more individual to be mutated -23,No improver found -23,No improver found 23,No improver found 23,No improver found 23,No improver found @@ -72,8 +50,6 @@ step,error 23,No improver found 23,No improver found 23,No improver found -23,No more individual to be mutated -23,No replacement occured 24,No improver found 24,No improver found 24,No improver found @@ -82,10 +58,6 @@ step,error 24,No improver found 24,No improver found 24,No improver found -24,No improver found -24,No improver found -24,No more individual to be mutated -24,No replacement occured 25,No improver found 25,No improver found 25,No improver found @@ -94,9 +66,6 @@ step,error 25,No improver found 25,No improver found 25,No improver found -25,No improver found -25,No more individual to be mutated -26,No improver found 26,No improver found 26,No improver found 26,No improver found @@ -105,10 +74,6 @@ step,error 26,No improver found 26,No improver found 26,No improver found -26,No improver found -26,No more individual to be mutated -26,No replacement occured -27,No improver found 27,No improver found 27,No improver found 27,No improver found @@ -119,20 +84,8 @@ step,error 27,No improver found 27,No improver found 27,No more individual to be mutated -27,No replacement occured -28,No improver found -28,No improver found 28,No improver found 28,No improver found -28,No improver found -28,No improver found -28,No improver found -28,No improver found -28,No improver found -28,No improver found -28,No more individual to be mutated -28,No replacement occured -29,No improver found 29,No improver found 29,No improver found 29,No improver found @@ -143,7 +96,6 @@ step,error 29,No improver found 29,No improver found 29,No more individual to be mutated -29,No replacement occured 30,No improver found 30,No improver found 30,No improver found @@ -151,12 +103,6 @@ step,error 30,No improver found 30,No improver found 30,No improver found -30,No improver found -30,No improver found -30,No improver found -30,No more individual to be mutated -30,No replacement occured -31,No improver found 31,No improver found 31,No improver found 31,No improver found @@ -167,46 +113,16 @@ step,error 31,No improver found 31,No improver found 31,No more individual to be mutated -31,No replacement occured -32,No improver found -32,No improver found -32,No improver found -32,No improver found 32,No improver found 32,No improver found -32,No improver found -32,No improver found -32,No improver found -32,No improver found -32,No more individual to be mutated -32,No replacement occured -33,No improver found -33,No improver found -33,No improver found 33,No improver found 33,No improver found 33,No improver found 33,No improver found -33,No improver found -33,No improver found -33,No improver found -33,No more individual to be mutated -33,No replacement occured -34,No improver found -34,No improver found -34,No improver found -34,No improver found -34,No improver found 34,No improver found 34,No improver found 34,No improver found 34,No improver found -34,No improver found -34,No more individual to be mutated -34,No replacement occured -35,No improver found -35,No improver found -35,No improver found 35,No improver found 35,No improver found 35,No improver found @@ -214,21 +130,10 @@ step,error 35,No improver found 35,No improver found 35,No improver found -35,No more individual to be mutated -35,No replacement occured -36,No improver found -36,No improver found -36,No improver found 36,No improver found 36,No improver found 36,No improver found 36,No improver found -36,No improver found -36,No improver found -36,No improver found -36,No more individual to be mutated -36,No replacement occured -37,No improver found 37,No improver found 37,No improver found 37,No improver found @@ -239,20 +144,10 @@ step,error 37,No improver found 37,No improver found 37,No more individual to be mutated -37,No replacement occured -38,No improver found -38,No improver found -38,No improver found -38,No improver found 38,No improver found 38,No improver found 38,No improver found 38,No improver found -38,No improver found -38,No improver found -38,No more individual to be mutated -38,No replacement occured -39,No improver found 39,No improver found 39,No improver found 39,No improver found @@ -263,57 +158,24 @@ step,error 39,No improver found 39,No improver found 39,No more individual to be mutated -39,No replacement occured -40,No improver found -40,No improver found -40,No improver found -40,No improver found -40,No improver found 40,No improver found 40,No improver found 40,No improver found 40,No improver found -40,No improver found -40,No more individual to be mutated -40,No replacement occured -41,No improver found -41,No improver found -41,No improver found 41,No improver found 41,No improver found 41,No improver found 41,No improver found 41,No improver found 41,No improver found -41,No improver found -41,No more individual to be mutated -41,No replacement occured -42,No improver found -42,No improver found -42,No improver found 42,No improver found 42,No improver found 42,No improver found 42,No improver found -42,No improver found -42,No improver found -42,No improver found -42,No more individual to be mutated -42,No replacement occured -43,No improver found -43,No improver found -43,No improver found -43,No improver found 43,No improver found 43,No improver found 43,No improver found 43,No improver found -43,No improver found -43,No improver found -43,No more individual to be mutated -43,No replacement occured -44,No improver found -44,No improver found 44,No improver found 44,No improver found 44,No improver found @@ -321,22 +183,10 @@ step,error 44,No improver found 44,No improver found 44,No improver found -44,No improver found -44,No more individual to be mutated -44,No replacement occured -45,No improver found -45,No improver found -45,No improver found 45,No improver found 45,No improver found 45,No improver found 45,No improver found -45,No improver found -45,No improver found -45,No improver found -45,No more individual to be mutated -45,No replacement occured -46,No improver found 46,No improver found 46,No improver found 46,No improver found @@ -344,43 +194,17 @@ step,error 46,No improver found 46,No improver found 46,No improver found -46,No improver found -46,No improver found -46,No more individual to be mutated -46,No replacement occured -47,No improver found 47,No improver found 47,No improver found 47,No improver found 47,No improver found -47,No improver found -47,No improver found -47,No improver found -47,No improver found -47,No improver found -47,No more individual to be mutated -47,No replacement occured -48,No improver found -48,No improver found -48,No improver found 48,No improver found 48,No improver found 48,No improver found 48,No improver found -48,No improver found -48,No improver found -48,No improver found -48,No more individual to be mutated -48,No replacement occured -49,No improver found -49,No improver found -49,No improver found -49,No improver found 49,No improver found 49,No improver found 49,No improver found 49,No improver found 49,No improver found 49,No improver found -49,No more individual to be mutated -49,No replacement occured diff --git a/evomol/test/1_test_evaluation_functions/5_clscore/pop.csv b/evomol/test/1_test_evaluation_functions/5_clscore/pop.csv index 2a9b30c..9aed41a 100644 --- a/evomol/test/1_test_evaluation_functions/5_clscore/pop.csv +++ b/evomol/test/1_test_evaluation_functions/5_clscore/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,CLScore,total,history_data -CC(C)O,0,33,5.870556033993985,5.870556033993985,C -CC(N)=O,0,28,5.869716804640457,5.869716804640457, -CN(C)C,0,25,5.976907343873656,5.976907343873656, -CC,10,34,6.5516305098446965,6.5516305098446965, -CC(C)(C)C,0,30,5.8676491068294006,5.8676491068294006, -CCCC,1,32,5.933708246211911,5.933708246211911, -CCC,13,33,6.37302375377136,6.37302375377136, -CC(C)C,2,31,6.122529279048583,6.122529279048583, -CO,1,33,6.116836916540784,6.116836916540784, -CCO,1,32,5.864771031732689,5.864771031732689, +C1CCCCCCC1,0,0,6.157391881120364,6.157391881120364,C +C1CCCCCCCCCCCCCC1,0,0,6.157391881120364,6.157391881120364, +C1CCCCCCCCCCCC1,2,10,6.157391881120364,6.157391881120364, +CC,5,32,6.5516305098446965,6.5516305098446965, +C1CCCCCCCCCC1,2,12,6.157391881120364,6.157391881120364, +CCC,8,30,6.37302375377136,6.37302375377136, +C1CCCCCCCC1,14,10,6.157391881120364,6.157391881120364, +C1CCCCCCCCCCC1,2,21,6.157391881120364,6.157391881120364, +C1CCCCCCCCC1,4,21,6.157391881120364,6.157391881120364, +C1CCCCCCCCCCCCC1,17,7,6.157391881120364,6.157391881120364, diff --git a/evomol/test/1_test_evaluation_functions/5_clscore/steps.csv b/evomol/test/1_test_evaluation_functions/5_clscore/steps.csv index 6555c46..4c8127b 100644 --- a/evomol/test/1_test_evaluation_functions/5_clscore/steps.csv +++ b/evomol/test/1_test_evaluation_functions/5_clscore/steps.csv @@ -1,52 +1,52 @@ CLScore_mean,CLScore_med,CLScore_min,CLScore_max,CLScore_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps -0.0,0.0,0,0,0.0,0.0,0.0,0,0,0.0,1,0,0.0005116462707519531 -0.9191734024062166,0.9191734024062166,0.0,1.8383468048124332,0.9191734024062166,0.9191734024062166,0.9191734024062166,0.0,1.8383468048124332,0.9191734024062166,2,1,0.0018494129180908203 -1.292751301597977,0.9191734024062166,0.0,3.332658401579475,1.3965410202755673,1.292751301597977,0.9191734024062166,0.0,3.332658401579475,1.3965410202755673,4,2,0.004663705825805664 -1.2625817430588742,1.2022426259806682,0.0,3.332658401579475,1.164289976568436,1.2625817430588742,1.2022426259806682,0.0,3.332658401579475,1.164289976568436,6,2,0.011449098587036133 -1.7435642765155754,1.2022426259806682,0.0,6.37302375377136,2.0613528179348513,1.7435642765155754,1.2022426259806682,0.0,6.37302375377136,2.0613528179348513,8,2,0.01527857780456543 -1.8899103988668067,1.7206684863933288,0.0,6.37302375377136,1.879399990673472,1.8899103988668067,1.7206684863933288,0.0,6.37302375377136,1.879399990673472,10,2,0.021333932876586914 -3.0248483535330597,2.4752948882717307,0.0,6.5516305098446965,2.132703423966424,3.0248483535330597,2.4752948882717307,0.0,6.5516305098446965,2.132703423966424,12,2,0.024315834045410156 -3.4246773153030015,2.8038178437921664,1.6029901679742244,6.5516305098446965,1.7520200184126893,3.4246773153030015,2.8038178437921664,1.6029901679742244,6.5516305098446965,1.7520200184126893,14,2,0.029921531677246094 -4.032391177931727,3.511381437226863,1.989830044909627,6.5516305098446965,1.6436479861010347,4.032391177931727,3.511381437226863,1.989830044909627,6.5516305098446965,1.6436479861010347,16,2,0.03556394577026367 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+6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2255,2,30.756564378738403 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2433,1,33.59318828582764 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2497,2,34.358850717544556 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2642,2,36.51089787483215 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2729,2,37.77124500274658 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2890,2,40.298707723617554 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,2977,2,41.432881355285645 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3149,1,44.17885637283325 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3264,2,45.806787967681885 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3437,1,48.567047119140625 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3525,2,49.832056522369385 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3678,2,52.25895118713379 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3784,2,53.84364676475525 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,3863,2,54.97342395782471 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,4014,2,57.4783251285553 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,4133,2,59.601123571395874 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,4278,2,61.95028853416443 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,4373,2,63.58569312095642 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,4485,2,65.15998673439026 +6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,6.218378931257897,6.157391881120364,6.157391881120364,6.5516305098446965,0.12834601592439016,4621,2,67.59434223175049 diff --git a/evomol/test/1_test_evaluation_functions/6_homo/errors.csv b/evomol/test/1_test_evaluation_functions/6_homo/errors.csv index 2865e7f..d7ce01a 100644 --- a/evomol/test/1_test_evaluation_functions/6_homo/errors.csv +++ b/evomol/test/1_test_evaluation_functions/6_homo/errors.csv @@ -1,18 +1,24 @@ step,error -0,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) 0,No more individual to be mutated -0,No replacement occured +1,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) +1,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) 1,No more individual to be mutated +1,No replacement occured 2,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) 2,No more individual to be mutated -7,"expected str, bytes or os.PathLike object, not NoneTypeCCO ChB-1443 (Evaluation error)" -7,"expected str, bytes or os.PathLike object, not NoneTypeCO Sub-2 (Evaluation error)" -7,"expected str, bytes or os.PathLike object, not NoneTypeC=O Sub-2 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeCCN ChB-2110_InsA-37 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeCCCO InsA-1_RmA-1 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeCCO MoveFG-39 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeCO ChB-1406_Sub-2 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeNC(O)F RmA-1_ChB-1407 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeC=N AddA-10 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeC=O ChB-703_AddA-9 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeOCF AddA-8 (Evaluation error)" +3,DFT error in cache for (Evaluation error)N RmA-0 (Evaluation error) +3,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) +3,No more individual to be mutated +5,"expected str, bytes or os.PathLike object, not NoneTypeCN Sub-2_AddA-10 (Evaluation error)" +5,DFT error in cache for (Evaluation error)N RmA-0 (Evaluation error) +5,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) +7,"expected str, bytes or os.PathLike object, not NoneTypeCNC MoveFG-1406_Sub-4 (Evaluation error)" +7,"expected str, bytes or os.PathLike object, not NoneTypeCCNC Sub-3 (Evaluation error)" +8,"expected str, bytes or os.PathLike object, not NoneTypeNN ChB-2109 (Evaluation error)" +8,"expected str, bytes or os.PathLike object, not NoneTypeCCCNC AddA-7 (Evaluation error)" +8,"expected str, bytes or os.PathLike object, not NoneTypeCCNC AddA-4_InsA-38 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeNN ChB-2109 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCNC ChB-1443 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCCCNC MoveFG-1448 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCCNC ChB-1444 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCN AddA-7 (Evaluation error)" diff --git a/evomol/test/1_test_evaluation_functions/6_homo/pop.csv b/evomol/test/1_test_evaluation_functions/6_homo/pop.csv index cca464c..8b15cef 100644 --- a/evomol/test/1_test_evaluation_functions/6_homo/pop.csv +++ b/evomol/test/1_test_evaluation_functions/6_homo/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,homo,total,history_data -NO,0,0,-6.3546747507265,-6.3546747507265,C -CCN,0,1,-5.4996930324555,-5.4996930324555, -CO,4,2,-6.6790344605225,-6.6790344605225, -C=O,1,2,-7.0708784052425,-7.0708784052425, -CCCO,0,1,-6.6270607150770005,-6.6270607150770005, -N,1,0,-5.6741180106260005,-5.6741180106260005, -C=N,2,1,-6.7345456860245,-6.7345456860245, -CCO,2,2,-6.655360555529,-6.655360555529, -CN,2,0,-5.4550663609735,-5.4550663609735, -NC(O)F,0,1,-6.7149534887885,-6.7149534887885, +CCCN(C)N,1,0,-5.571531088987499,-5.571531088987499,C +CC(CN)CNN,0,0,-5.4262222928205,-5.4262222928205, +N,1,2,-5.6741180106260005,-5.6741180106260005, +CN,4,2,-5.4550663609735,-5.4550663609735, +CCN,2,0,-5.4996930324555,-5.4996930324555, +CCCN,0,0,-5.498332463203,-5.498332463203, +CCNC,1,3,-5.3285334204909995,-5.3285334204909995, +NN,0,2,-4.926349149452,-4.926349149452, +CCCNC,1,2,-5.3244517127335005,-5.3244517127335005, +CNC,1,2,-5.312206589461001,-5.312206589461001, diff --git a/evomol/test/1_test_evaluation_functions/6_homo/steps.csv b/evomol/test/1_test_evaluation_functions/6_homo/steps.csv index a0b6a20..5c0d02b 100644 --- a/evomol/test/1_test_evaluation_functions/6_homo/steps.csv +++ b/evomol/test/1_test_evaluation_functions/6_homo/steps.csv @@ -1,12 +1,12 @@ homo_mean,homo_med,homo_min,homo_max,homo_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps --10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,-10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,1,0,0.0005409717559814453 --10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,-10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,2,0,0.0013532638549804688 --9.800996667309,-9.800996667309,-10.581147076692499,-9.0208462579255,0.7801504093834996,-9.800996667309,-9.800996667309,-10.581147076692499,-9.0208462579255,0.7801504093834996,3,1,0.002480030059814453 --8.760342598380168,-9.0208462579255,-10.581147076692499,-6.6790344605225,1.6036452922005857,-8.760342598380168,-9.0208462579255,-10.581147076692499,-6.6790344605225,1.6036452922005857,5,1,0.003832578659057617 --8.379201798446502,-8.5441027918495,-10.581147076692499,-6.6790344605225,1.4063955372898234,-8.379201798446502,-8.5441027918495,-10.581147076692499,-6.6790344605225,1.4063955372898234,7,2,0.006005764007568359 --8.065260161783929,-7.8262664542305,-10.581147076692499,-6.6790344605225,1.3207388517114929,-8.065260161783929,-7.8262664542305,-10.581147076692499,-6.6790344605225,1.3207388517114929,9,2,0.008924245834350586 --8.110806837236666,-7.8262664542305,-10.581147076692499,-6.655360555529,1.3940886266649462,-8.110806837236666,-7.8262664542305,-10.581147076692499,-6.655360555529,1.3940886266649462,11,2,0.010851621627807617 --7.894186071315299,-7.54694158669225,-9.8850798471135,-6.655360555529,1.1378418334432225,-7.894186071315299,-7.54694158669225,-9.8850798471135,-6.655360555529,1.1378418334432225,13,2,0.013511180877685547 --7.196867118024,-6.9027120456335,-9.0208462579255,-5.4550663609735,0.9798059909002574,-7.196867118024,-6.9027120456335,-9.0208462579255,-5.4550663609735,0.9798059909002574,20,2,0.020624399185180664 --6.65304758779975,-6.6969939746555,-7.8262664542305,-5.4550663609735,0.6859982750304784,-6.65304758779975,-6.6969939746555,-7.8262664542305,-5.4550663609735,0.6859982750304784,22,2,0.022298336029052734 --6.34653854659655,-6.6412106353030005,-7.0708784052425,-5.4550663609735,0.5531410445140567,-6.34653854659655,-6.6412106353030005,-7.0708784052425,-5.4550663609735,0.5531410445140567,40,2,0.0531618595123291 +-10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,-10.581147076692499,-10.581147076692499,-10.581147076692499,-10.581147076692499,0.0,1,0,0.0005261898040771484 +-9.800996667309,-9.800996667309,-10.581147076692499,-9.0208462579255,0.7801504093834996,-9.800996667309,-9.800996667309,-10.581147076692499,-9.0208462579255,0.7801504093834996,2,1,0.006799936294555664 +-9.800996667309,-9.800996667309,-10.581147076692499,-9.0208462579255,0.7801504093834996,-9.800996667309,-9.800996667309,-10.581147076692499,-9.0208462579255,0.7801504093834996,4,0,0.02535700798034668 +-8.425370448414666,-9.0208462579255,-10.581147076692499,-5.6741180106260005,2.047059214839636,-8.425370448414666,-9.0208462579255,-10.581147076692499,-5.6741180106260005,2.047059214839636,6,1,0.04196000099182129 +-7.682794426554375,-7.347482134275751,-10.581147076692499,-5.4550663609735,2.1902273892270796,-7.682794426554375,-7.347482134275751,-10.581147076692499,-5.4550663609735,2.1902273892270796,9,1,0.06135749816894531 +-7.203352498127583,-6.33168113035925,-10.581147076692499,-5.4550663609735,1.9602780514452118,-7.203352498127583,-6.33168113035925,-10.581147076692499,-5.4550663609735,1.9602780514452118,11,2,0.07498645782470703 +-7.323502101200438,-6.33168113035925,-10.581147076692499,-5.3285334204909995,2.07661339650734,-7.323502101200438,-6.33168113035925,-10.581147076692499,-5.3285334204909995,2.07661339650734,16,2,0.12315702438354492 +-6.922467511179801,-5.58690552154075,-10.581147076692499,-5.312206589461001,2.0231611467125603,-6.922467511179801,-5.58690552154075,-10.581147076692499,-5.312206589461001,2.0231611467125603,18,2,0.1371750831604004 +-5.9102039873198,-5.4773796967145,-9.0208462579255,-4.926349149452,1.1573048972997266,-5.9102039873198,-5.4773796967145,-9.0208462579255,-4.926349149452,1.1573048972997266,22,2,0.23052978515625 +-5.51767975797355,-5.4773796967145,-6.3546747507265,-4.926349149452,0.3524678100832433,-5.51767975797355,-5.4773796967145,-6.3546747507265,-4.926349149452,0.3524678100832433,31,2,0.31555700302124023 +-5.4016504121203495,-5.440644326897001,-5.6741180106260005,-4.926349149452,0.19254403997086614,-5.4016504121203495,-5.440644326897001,-5.6741180106260005,-4.926349149452,0.19254403997086614,46,2,0.5257687568664551 diff --git a/evomol/test/1_test_evaluation_functions/7_lumo/errors.csv b/evomol/test/1_test_evaluation_functions/7_lumo/errors.csv index 22f91d8..5f83dfc 100644 --- a/evomol/test/1_test_evaluation_functions/7_lumo/errors.csv +++ b/evomol/test/1_test_evaluation_functions/7_lumo/errors.csv @@ -1,26 +1,32 @@ step,error 0,No more individual to be mutated -2,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) -2,DFT error in cache for (Evaluation error)N RmA-0 (Evaluation error) -2,DFT error in cache for (Evaluation error)C Sub-1_RmA-0 (Evaluation error) +1,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) +1,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) +1,No more individual to be mutated +1,No replacement occured +2,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) 2,No more individual to be mutated -3,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) -4,DFT error in cache for N=N (Evaluation error)N=O Sub-1 (Evaluation error) -4,"expected str, bytes or os.PathLike object, not NoneTypeNO Sub-6 (Evaluation error)" -5,"expected str, bytes or os.PathLike object, not NoneTypeN=O AddA-9 (Evaluation error)" -5,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) -5,"expected str, bytes or os.PathLike object, not NoneTypeCO AddA-4 (Evaluation error)" -6,DFT error in cache for N=N (Evaluation error)N=O Sub-1 (Evaluation error) -6,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) -7,"expected str, bytes or os.PathLike object, not NoneTypeN=O Sub-6 (Evaluation error)" -7,"expected str, bytes or os.PathLike object, not NoneTypeC=O AddA-10 (Evaluation error)" -7,"expected str, bytes or os.PathLike object, not NoneTypeNOO Sub-4_AddA-14 (Evaluation error)" +3,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) +3,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) +3,No more individual to be mutated +4,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) +4,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) +4,DFT error in cache for (Evaluation error)C RmA-0 (Evaluation error) +4,No more individual to be mutated +5,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) +6,"expected str, bytes or os.PathLike object, not NoneTypeC=O AddA-10 (Evaluation error)" +6,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) +7,"expected str, bytes or os.PathLike object, not NoneTypeC=O AddA-11_Sub-10 (Evaluation error)" +7,DFT error in cache for (Evaluation error)F RmA-0 (Evaluation error) 7,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) -7,DFT error in cache for (Evaluation error)CO RmA-1_RmA-0 (Evaluation error) -7,DFT error in cache for N=CN (Evaluation error)NCN ChB-1407 (Evaluation error) -8,"expected str, bytes or os.PathLike object, not NoneTypeN=O Sub-6 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeC=O AddA-11_InsA-0 (Evaluation error)" -8,"expected str, bytes or os.PathLike object, not NoneTypeNOO ChB-740 (Evaluation error)" -8,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) -8,"expected str, bytes or os.PathLike object, not NoneTypeNNO AddA-10_CutA-1 (Evaluation error)" -9,"expected str, bytes or os.PathLike object, not NoneTypeN=O AddA-9 (Evaluation error)" +8,No improver found +9,DFT error in cache for (Evaluation error)N=O RmA-1_RmA-0 (Evaluation error) +9,No improver found +9,"expected str, bytes or os.PathLike object, not NoneTypeNC=O AddA-8_ChB-1479 (Evaluation error)" +9,DFT error in cache for (Evaluation error)NO RmA-1_RmA-0 (Evaluation error) +9,"expected str, bytes or os.PathLike object, not NoneTypeF AddA-5_InsA-0 (Evaluation error)" +9,DFT error in cache for (Evaluation error)O RmA-0 (Evaluation error) +9,"expected str, bytes or os.PathLike object, not NoneTypeCO InsA-0_AddA-10 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCCO CutA-2_AddA-4 (Evaluation error)" +9,"expected str, bytes or os.PathLike object, not NoneTypeCNN ChB-1443 (Evaluation error)" +9,No more individual to be mutated diff --git a/evomol/test/1_test_evaluation_functions/7_lumo/pop.csv b/evomol/test/1_test_evaluation_functions/7_lumo/pop.csv index 452e56c..3198021 100644 --- a/evomol/test/1_test_evaluation_functions/7_lumo/pop.csv +++ b/evomol/test/1_test_evaluation_functions/7_lumo/pop.csv @@ -1,11 +1,11 @@ smiles,n_success_mut,n_failures_mut,lumo,total,history_data -NOF,1,0,-1.4250602350685,-1.4250602350685,C -O,2,6,2.3774587118185,2.3774587118185, -NO,6,1,2.1551416959600003,2.1551416959600003, -C=O,1,2,-1.085734263495,-1.085734263495, -F,0,0,2.259089186851,2.259089186851, -N=O,0,6,-2.9135229973035,-2.9135229973035, -CNF,0,0,1.00682124685,1.00682124685, -NC=O,0,0,1.0337605180495002,1.0337605180495002, -NNO,0,1,2.394057656699,2.394057656699, -NOO,0,2,0.4329331361455,0.4329331361455, +NC=O,0,1,1.0337605180495002,1.0337605180495002,C +O,4,4,2.3774587118185,2.3774587118185, +F,0,6,2.259089186851,2.259089186851, +CO,3,1,2.6087554847435,2.6087554847435, +C=O,2,3,-1.085734263495,-1.085734263495, +CNN,0,1,2.8591002272034998,2.8591002272034998, +CCO,0,1,2.624265974222,2.624265974222, +NO,2,1,2.1551416959600003,2.1551416959600003, +NN,1,0,2.782092007512,2.782092007512, +N=O,0,2,-2.9135229973035,-2.9135229973035, diff --git a/evomol/test/1_test_evaluation_functions/7_lumo/steps.csv b/evomol/test/1_test_evaluation_functions/7_lumo/steps.csv index 28ff07b..95cb19b 100644 --- a/evomol/test/1_test_evaluation_functions/7_lumo/steps.csv +++ b/evomol/test/1_test_evaluation_functions/7_lumo/steps.csv @@ -1,12 +1,12 @@ lumo_mean,lumo_med,lumo_min,lumo_max,lumo_std,total_mean,total_med,total_min,total_max,total_std,objective_calls,n_replaced,timestamps -3.9701410787950002,3.9701410787950002,3.9701410787950002,3.9701410787950002,0.0,3.9701410787950002,3.9701410787950002,3.9701410787950002,3.9701410787950002,0.0,1,0,0.0005435943603515625 -3.1737998953067503,3.1737998953067503,2.3774587118185,3.9701410787950002,0.7963411834882501,3.1737998953067503,3.1737998953067503,2.3774587118185,3.9701410787950002,0.7963411834882501,2,1,0.0014843940734863281 -2.8861075268656258,2.70957366635375,2.1551416959600003,3.9701410787950002,0.7057564880195085,2.8861075268656258,2.70957366635375,2.1551416959600003,3.9701410787950002,0.7057564880195085,4,2,0.004772186279296875 -2.8553994788367008,2.732567286721,2.1551416959600003,3.9701410787950002,0.6342284392553614,2.8553994788367008,2.732567286721,2.1551416959600003,3.9701410787950002,0.6342284392553614,8,1,0.0074443817138671875 -2.0378994998017146,2.732567286721,-2.9135229973035,3.9701410787950002,2.0913326800794514,2.0378994998017146,2.732567286721,-2.9135229973035,3.9701410787950002,2.0913326800794514,11,2,0.009682178497314453 -2.208476010658,2.732567286721,-2.9135229973035,3.9701410787950002,1.8740821006698654,2.208476010658,2.732567286721,-2.9135229973035,3.9701410787950002,1.8740821006698654,15,2,0.01654195785522461 -2.1851830650551998,2.79583375696225,-2.9135229973035,3.0865874062215,1.7232282364559781,2.1851830650551998,2.79583375696225,-2.9135229973035,3.0865874062215,1.7232282364559781,20,2,0.021164417266845703 -1.5070753496092,2.493107098281,-2.9135229973035,3.0022321125665,1.9318385864725935,1.5070753496092,2.493107098281,-2.9135229973035,3.0022321125665,1.9318385864725935,25,2,0.027218341827392578 -1.4194002669781,2.38575818425875,-2.9135229973035,2.8591002272034998,1.8739615560087828,1.4194002669781,2.38575818425875,-2.9135229973035,2.8591002272034998,1.8739615560087828,37,2,0.03695940971374512 -0.9436364107639001,2.2071154414055,-2.9135229973035,2.6332457312885,1.9455769349434,0.9436364107639001,2.2071154414055,-2.9135229973035,2.6332457312885,1.9455769349434,46,2,0.050356149673461914 -0.6234944656506501,1.02029088244975,-2.9135229973035,2.394057656699,1.7667060009894,0.6234944656506501,1.02029088244975,-2.9135229973035,2.394057656699,1.7667060009894,51,2,0.054929256439208984 +3.9701410787950002,3.9701410787950002,3.9701410787950002,3.9701410787950002,0.0,3.9701410787950002,3.9701410787950002,3.9701410787950002,3.9701410787950002,0.0,1,0,0.0005090236663818359 +3.1737998953067503,3.1737998953067503,2.3774587118185,3.9701410787950002,0.7963411834882501,3.1737998953067503,3.1737998953067503,2.3774587118185,3.9701410787950002,0.7963411834882501,2,1,0.006964921951293945 +3.1737998953067503,3.1737998953067503,2.3774587118185,3.9701410787950002,0.7963411834882501,3.1737998953067503,3.1737998953067503,2.3774587118185,3.9701410787950002,0.7963411834882501,4,0,0.023372411727905273 +2.8688963258215003,2.3774587118185,2.259089186851,3.9701410787950002,0.7801956338312449,2.8688963258215003,2.3774587118185,2.259089186851,3.9701410787950002,0.7801956338312449,6,1,0.040305137634277344 +2.8038611155520003,2.493107098281,2.259089186851,3.9701410787950002,0.6849946394034027,2.8038611155520003,2.493107098281,2.259089186851,3.9701410787950002,0.6849946394034027,9,1,0.06152224540710449 +2.0259420397426,2.3774587118185,-1.085734263495,3.9701410787950002,1.6721263345936879,2.0259420397426,2.3774587118185,-1.085734263495,3.9701410787950002,1.6721263345936879,13,1,0.09733343124389648 +2.256523541974857,2.6087554847435,-1.085734263495,3.9701410787950002,1.463732520339127,2.256523541974857,2.6087554847435,-1.085734263495,3.9701410787950002,1.463732520339127,16,2,0.12574362754821777 +2.369174356814389,2.6087554847435,-1.085734263495,3.9701410787950002,1.339046721003956,2.369174356814389,2.6087554847435,-1.085734263495,3.9701410787950002,1.339046721003956,20,2,0.17434120178222656 +1.7992167795060001,2.493107098281,-2.9135229973035,3.553262659829,1.9908480778206397,1.7992167795060001,2.493107098281,-2.9135229973035,3.553262659829,1.9908480778206397,25,2,0.20737791061401367 +1.4882994939247,2.31827394933475,-2.9135229973035,3.0416886208890004,1.8620003871325255,1.4882994939247,2.31827394933475,-2.9135229973035,3.0416886208890004,1.8620003871325255,28,2,0.36103296279907227 +1.4700406545561497,2.31827394933475,-2.9135229973035,2.8591002272034998,1.8475171835534483,1.4700406545561497,2.31827394933475,-2.9135229973035,2.8591002272034998,1.8475171835534483,41,1,0.5361723899841309