add rdkit to config files - Githubissues

coleygroup / molpal

active learning for accelerated high-throughput virtual screening

MIT License

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add rdkit to config files #43

Closed davidegraff closed 1 year ago

davidegraff commented 1 year ago

Description

This PR adds rdkit to the list of package requiremnts in setup.cfg

Example / Current workflow

Prior to a few months ago, RDKit was not pip-installable. Now it is, so we should support that.

Bugfix / Desired workflow

moved rdkit from conda to pip dependencies and made it a requirement in setup.cfg

Checklist

[x] linted with flake8?
[x] (if appropriate) unit tests added?
[x] ready to go?