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Updated kappa according to RDKit and removed non-functional descriptor #1

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NeerajPise wants to merge 2 commits into BeckResearchLab:master from NeerajPise:master

NeerajPise commented May 12, 2020

The following changes were made -

The kappa.py file was outdated. I updated it along the lines of the recent commits in RDKit kappa.
A non-functional descriptor (VSAEState10) which gave rise to mismatched columns error was removed
A loop was added to ignore molecules with certain elements in them (like 'Ac', 'Ti' etc) that would halt the program. This was for personal reasons and could be discarded if not necessary/ harmful

NeerajPise added 2 commits

May 12, 2020 23:01


          Updated kappa descriptors file according to recent RDKit

0a94942


          Removed a non-functional descriptor from list

c2d8af8

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