Change Log
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