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Python API Changelog

Version 26.1.1

  • Added new functionality:
    • Resonance Plugin
    • Polar Surface Area 2D Plugin
    • Huckel Analysis Plugin
    • Molecular Surface Area 3D Plugin
    • Topological Analysis Plugin
    • HDBA Plugin
    • Structural Frameworks Plugin
    • Refractivity Plugin
    • MoleculeSearch: find_all function added, finding all hits of a query on a target.
    • New IO function to better visualize result values connected to atom indices: chemaxon.io.visualize_atom_values
  • Bugfixes:
    • Reactor: max_number_of_product_sets and search_options_string options in ReactorOptions deprecated
    • name export failure introduced in 26.1.0 is corrected (some format options threw exceptions: t, common, CAS#)
    • svg export bug on windows systems fixed
  • Musl-based Linux images are now being provided with each release

Version 26.1.0

First stable release of the Python API.

  • Based on Chemaxon's chemical libraries version 26.1.0

Version 26.1.0b1 (Beta)

  • Unify pH range handling of the functions isoelectric point, logd, solubility
  • Added new functionality:
    • 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 snapshot 26.1.0-31343 (26.1.0 base version)
  • Improved support for pandas.DataFrame objects when storing Molecule objects directly
  • Corrected handling of molecule result types coming from evaluate function

Version 25.1.0b6 (Beta)

  • 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() function has been renamed to evaluate().

Version 25.1.0b5 (Beta)

  • Molecule import from file is supported
  • Molecule export to file is supported
  • Significant implementation changes to support better performance
  • Concurrent usage of chemaxon library is supported from this version

Version 25.1.0b4 (Beta)

  • Structure Checker and Fixer via Python is available
  • Maximum supported heavy atom count is increased to 800

Version 25.1.0b3 (Beta)

  • Standardization via Python is available
  • Charset dependent warnings are removed

Version 25.1.0b2 (Beta)

  • Minor fixes on charset handling and memory usage

Version 25.1.0b1 (Beta)

  • Created the first Beta version of the Chemaxon Python API