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refactor & feat: re-organized the scripts and added new features #199

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refactor & feat: re-organized the scripts and added new features #199

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eb06787
refactor & feat: re-organized the scripts and added new features
yvesnana Feb 10, 2023
889066b
feat: updated the setup.cfg
yvesnana Feb 10, 2023
b2056b7
Merge branch 'main' into yves
jannisborn Mar 9, 2023
6e5f5f5
refactor: re-organized Enzeptional
yvesnana Aug 9, 2023
dc66869
Merge branch 'main' into yves
yvesnana Aug 9, 2023
85723ce
fix: fixed Enzeptional tests
yvesnana Aug 9, 2023
5c4ed49
Merge branch 'yves' of github.com:yvesnana/gt4sd-core into yves
yvesnana Aug 9, 2023
24a7bc9
fix: resolved black issues
yvesnana Aug 9, 2023
c453478
fix: fixed mypy errors
yvesnana Aug 9, 2023
24b4f94
fix: fixed mypy errors
yvesnana Aug 9, 2023
0410500
Merge branch 'GT4SD:main' into yves
yvesnana Nov 22, 2023
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3 changes: 3 additions & 0 deletions setup.cfg
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Expand Up @@ -84,6 +84,9 @@ gt4sd =
training_pipelines/tests/*json
training_pipelines/tests/*smi
frameworks/crystals_rfc/*.csv
frameworks/enzeptional/tests/*pkl
frameworks/enzeptional/tests/*json
frameworks/enzeptional/mutation_model/*
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add extension otherwise it's risky


[options.extras_require]
extras =
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6 changes: 3 additions & 3 deletions src/gt4sd/frameworks/enzeptional/__init__.py
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@@ -1,7 +1,7 @@
#
# MIT License
#
# Copyright (c) 2022 GT4SD team
# Copyright (c) 2023 GT4SD team
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
Expand All @@ -21,9 +21,9 @@
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
#
"""enzeptional - ENZymE OPTImizatiON for biocatALysis.
"""enzeptional - Enzyme Optimization for biocatalysis.

Module for enzyme optimization.
"""

from .optimization import EnzymeOptimizer # noqa: F401
from .core import EnzymeOptimizer # noqa: F401
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