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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
22 stars 1 forks source link

Fix bug in HasCollidingAtoms() #10

Closed kspieks closed 2 years ago

kspieks commented 2 years ago

This PR fixes a small but important bug from my previous PR (#9) which accidentally had double negatives. This caused the the method HasCollidingAtoms() to return True when it should have returned False. Sorry for not catching this the first time.

xiaoruiDong commented 2 years ago

Thanks @kspieks. The commit looks good. Minutes ago, I just cherry-picked your commit into main without noticing your PR. My bad. I will simply close this PR this time, and I will check the PR list next time whenever you make changes.