v2.0.0

• Added surrogate model explanation method
• Added support for attributing ECFP, MACCS fingerprints, rdkit descriptors and plotting them
• Example notebooks for new method
• Fixed chirality stripping in sanitize
• Made it possible to use multiple base molecules for ECFP descriptors

v2.0.0.dev2

Pre-release 2

• Added surrogate model explanation method
• Added support for attributing ECFP, MACCS fingerprints, rdkit descriptors and plotting them
• Example notebooks for new method
• Fixed chirality stripping in sanitize
• Made it possible to use multiple base molecules for ECFP descriptors

v2.0.0-dev1

Pre-release

• Added surrogate model explanation method
• Added support for attributing ECFP, MACCS fingerprints, rdkit descriptors and plotting them
• Example notebooks for new method

v1.1.0

Removed need for model(s) functions to take both SMILES and SELFIES.

v1.0.2

• Switched to bulk Tanimoto to improve speed
• Tightened chemed api limit

v1.0.1

• Added new quiet mode to disable progress bars

v1.0.0

Possibly Breaking changes

• Switched to SELFIES v2.0, so custom alphabets will need to be ported.

Changes

• Removed "experimental" tag from Chemed and Custom methods

Bug fixes

• Type annotations now pass mypy
• Paper models now generate SVGs correctly and fixed token issues

v0.6.0

• Changed behavior of num_samples so that it is not affected by mutation count in STONED

v0.5.2

• Fixed SMILES escaping in URL in chemed

v0.5.1

• Fixed similarity float vs int in chemed