MobleyLab / chemper

Repository for Chemical Perception Sampling Tools

MIT License

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Add implementation and tests with RDKit #8

Closed bannanc closed 6 years ago

bannanc commented 6 years ago

This pull request adds implementation of RDKit using the already written adapters. @janash and @dgasmith I think this is also ready to go, outside of the RDKit issue on handling hydrogen count. I wrote a issue here (#7) but it is more well documented on the RDKit repo here: rdkit/rdkit issue#1794

bannanc commented 6 years ago

Hydrogen counts are fixed now as well.

codecov-io commented 6 years ago

Codecov Report

Merging #8 into master will increase coverage by 4.15%. The diff coverage is 95.56%.