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Commits on Jan 21, 2022

• Fixed reshape error for invalid smiles (chemprop#229)

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  eyalmazuz

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Commits on Jan 18, 2022

• Fixed chemprop/train/molecule_fingerprint.py to be able to take as input additional atom descripotrs for MPN version of fingerprint (chemprop#234)

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  MariBerry

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Commits on Jan 10, 2022

• Merge pull request chemprop#230 from chemprop/split_key_molecule

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  cjmcgill

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Commits on Jan 5, 2022

• Add argument for key molecule

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  cjmcgill

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Commits on Dec 3, 2021

• Merge pull request chemprop#227 from chemprop/hotfix_adding_h

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  hesther

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• correction adding_h option

  hesther

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• Merge pull request chemprop#225 from JurgisR/master

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  hesther

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Commits on Dec 2, 2021

• Adding function to be able add Hydrogens to the rdkit mol

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  JurgisR

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Commits on Nov 12, 2021

• Merge pull request chemprop#222 from chemprop/fix_reaction_reference

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  mliu49

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Commits on Nov 11, 2021

• updated reaction reference

  hesther

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Commits on Nov 2, 2021

• Merge pull request chemprop#218 from chemprop/bugfix_tutorial

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  hesther

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• bugfix tutorial

  hesther

  committed
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Commits on Oct 16, 2021

• Merge pull request chemprop#215 from chemprop/fix_extra_atom_bond_feature_bug

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  hesther

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• bugfix for extra atom and bond feature scaling

  hesther

  committed
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• change github tests to mamba

  hesther

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Commits on Oct 1, 2021

• Merge pull request chemprop#209 from chemprop/increment_version_140

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  cjmcgill

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Commits on Sep 27, 2021

• Update version number for new release

  cjmcgill

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• Merge pull request chemprop#212 from chemprop/reaction_correction

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  cjmcgill

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• added reaction balancing and bugfix

  hesther

  committed
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Commits on Sep 26, 2021

• Merge pull request chemprop#210 from chemprop/imputation

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  hesther

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Commits on Sep 25, 2021

• enable target imputation for sklearn multitask models

  hesther

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Commits on Sep 23, 2021

• Merge pull request chemprop#208 from chemprop/parallel_hyperopt

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  cjmcgill

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Commits on Sep 22, 2021

• Hyperopt checkpoint and parallel functionality

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  cjmcgill

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Commits on Sep 14, 2021

• Merge pull request chemprop#206 from chemprop/global_featurization_params

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  cjmcgill

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Commits on Sep 10, 2021

• Add logger message when featurization parameters are reset

  cjmcgill

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Commits on Sep 7, 2021

• Add a brief class description

  cjmcgill

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• Featurization parameters class with reset function

  cjmcgill

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• Merge pull request chemprop#197 from chemprop/spectra

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  cjmcgill

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Commits on Sep 6, 2021

• Implement spectra training

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  cjmcgill

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Commits on Sep 3, 2021

• Merge pull request chemprop#200 from chemprop/preload_model

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  hesther

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Commits on Aug 30, 2021

• enable preloading of a model

  hesther

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Commits on Aug 11, 2021

• Merge pull request chemprop#193 from chemprop/FFNN_fingerprint

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  cjmcgill

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Commits on Aug 10, 2021

• In progress ensemble fingerprints

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  cjmcgill

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• Merge pull request chemprop#190 from chemprop/all_ensemble

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  mliu49

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• Return predictions from all models in ensemble

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  cjmcgill

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