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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

Vdw matrix #9

Closed kspieks closed 2 years ago

kspieks commented 2 years ago

This PR adds methods to the RDKitMol and RDKitConf classes for calculating a Van der Waals matrix, which can be used to determine if the molecule has colliding atoms. This is useful as a prescreening step when generating multiple conformers, such as in ACS.

Let me know if I should change anything! Also no rush to review :)

xiaoruiDong commented 2 years ago

Looks good! Thanks @kspieks !