bug fixes
- avoid sanitization error: Can't kekulize mol in some molecule (#67)
- fix IndexError in ReferenceMolecule (#64)
new descriptors
- PBF rdkit wrapper (#33, thanks! @WhisperWind22)
new features
-
add global config api (#72, 97548ad, ced4efc)
calc = Calculator(descriptors, config={"timeout": 10})
or
calc = Calculator(descriptors) calc.config(timeout=10)
-
add get_descriptors_in_module (5e3f3e7)