search

MobleyLab / chemper

Repository for Chemical Perception Sampling Tools
MIT License
19 stars 10 forks source link

Update hydrogen count from RDKit when fixed #7

Closed bannanc closed 6 years ago

bannanc commented 6 years ago

RDKit seems be behaving incorrectly (or at least very unexpectedly) when looking for total hydrogen count see rdkit/rdkit issue#1794.

Otherwise I'll have a PR for rdk implementation of the adapters up momentarily (with Hcount removed from the test)

bannanc commented 6 years ago

Thanks to Greg's quick response on rdkit issue 1794. I added this fix to PR #8