Python API Changelog¶

Version 26.1.0 (Upcoming)¶

First stable release of the Python API.

Unify pH range handling of the functions isoelectric point, logd, solubility
Made available new functionalities:
- Isoelectric point calculation
- Conformer Plugin
- Tautomerization functions (dominant, major, all, canonical)
- Reactor
- ADMET predictors (hERG, Blood-Brain Barrier Score, CNS MPO)
- Solubility calculator
- Reaction fingerprint
Added support for properties of the Molecule objects
Based on Chemaxon's chemical libraries version 26.1.0
Improved support of pandas.DataFrame objects, when storing Molecule objects directly
Corrected handling of molecule result types coming from evaluate function

Maximum supported heavy atom count limit is lifted
Molecule search functionality added, supporting 1-to-1 and 1-to-n comparisons.
Function parameter type checking added
Molecule export to file is supported
Python 3.14 is also supported.
Python 3.14 GIL free is also tested for concurrent usage
Chemaxon chemical libraries updated to 25.3.5
API changes:
- File import and export API redesigned to fit standard Python file handling conventions.
- consider_tautomerization parameter added to pka calculation.
- chemterm() fuction has been renamed to evaluate().