Calculate molecular complexity from a V2000 Molfile.
Original column:
M. von Korff, T. Sander, Chimia, 2023, 77, 258, DOI: 10.2533/chimia.2023.258.
Original Java implementation:
github.com/Actelion/openchemlib
Note: Results may vary between the programs. This is most likely due to how chiral molecules are handled. May be fixed in the future?
- python (3.9.16 tested)
- numpy (1.22.4 tested)
- networkx (3.0 tested)
$ python complexity.py mols/alanine.mol
1.6309297535714573