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gadsbyfly / PyBioMed

machine learning, molecular descriptor
http://pybiomed.readthedocs.io/en/latest/index.html
BSD 3-Clause "New" or "Revised" License
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Fixes for errors in computation of All descriptors and addition of the remaining descriptors from ChemoPy #16

Closed Bibyutatsu closed 2 years ago

Bibyutatsu commented 3 years ago

  1. While calculating all descriptors I encountered errors in kappa.py as mention in #11. Used the fix in there.

  2. I also encountered bugs in molproperty.py which was caused due to Crippen._pyMolLogP(mol) & Crippen._pyMolMR(mol) and is corrected using Crippen.MolLogP(mol) & Crippen.MolMR(mol) respectively

  3. Also, I added all the remaining descriptors in Chemopy for completion purposes and ensuring compatibility with python3 and rdkit==2019.03.1