Allow use of the VDW threshold

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

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Allow use of the VDW threshold #12

Closed kspieks closed 2 years ago

kspieks commented 2 years ago

When checking if a molecule has colliding atoms, we compare the distances to the VDW radii. Previously, the threshold was hardcoded as 0.4. This PR allows users to easily change the cutoff value if needed