moved to poetry
fingerprints module updated by @TimurGimadiev
predefined reactions fixed
minor bugs fixes

Full Changelog: 1.68...1.70

labeled SMILES parsing fixed

Full Changelog: 1.67...1.68

Better Cis-Trans

parser of dienes stereo in some cases lost data
smiles generator in some cases produced invalid isomer labels

BUG FIX RELEASE

standardization rules fixed
implicify hydrogens fixed
depiction fixed

Full Changelog: 1.64...1.66

new valence rules
reactors refactored
new pack format added
bugs fixed

Full Changelog: 1.57...1.64

• ferrocene charge position standardization
• part of standardization rules refactored to chython smarts
• smiles parser fixed for biradicals from OGB homo-lumo gap dataset
• union/remap refactored
• | operator now supports auto remap collisions
• isomorphism optimization

Full Changelog: 1.54...1.57

• parsers refactored. SMILESRead dropped. Use csv parsers and smiles function directly
• remove_hydrogen_bonds refactored to remove_coordinate_bonds
• implicit hydrogens calculation improved
• added elemental organic elements
• new complexes standardization rules
• deprotection module refactored and extended.
• code refactoring

Full Changelog: 1.48...1.54

What's Changed

• Kekule fixed for invalid pyridine complexes
• Automatic clean2d on depiction. useful for smiles-parsed structures.
• Depiction customization

Full Changelog: 1.45...1.48

What's Changed

• molecules bytes pack V2
• reactor enumerator now supports lists of atoms in product
• smiles parser fix
• smarts parser improved (globally unique masked atoms)
• heuristic mapper fixed
• thiele fixed
• small bugfixes

Full Changelog: 1.38...1.45

• parsers better logging added.
• thiele and kekule fixed.
• pandas adhoc fix for better representation of molecules in df. chython.utils.patch_pandas
• remove_reagents method now support AAM-less detection.
• Reactor call api changed.
• new smiles formatting key: !z - disable charges information.
• small bugs.

Full Changelog: 1.27...1.38