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CHANGELOG.md

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Change Log

1.1.2

Released on May 5, 2024

Changed

  • Fixed a bug with event capture (logging) preventing the program from running in the console

1.1.0

Released on May 5, 2024

Changed

  • Updated dependencies to Python 3.9+ compatible versions

1.0.1

Released on September 1, 2023

Added

  • README.md

1.0.0

Released on September 1, 2023.

Added

  • The first version of the MoleculaPy CLI application, which provides:
    • calculation of molecular descriptors and fingerprints of molecules written in the SMILES format, provided in a CSV file
    • removing salts from molecules
    • 209 molecular descriptors from the RDKit library
    • four types of fingerprints: n-dimensional Atom, Morgan, Topological, RDKit and 166-dimensional MACCS
    • logging