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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
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Remove FilterIDs #40

Closed shihchengli closed 1 year ago

shihchengli commented 1 year ago

In the PR in #34, a FilterIDs is added in RDKitMol object during TS conformers generation, but the KeepIDs can actually do what FilterIDs is supposed to do. Hence, the FilterIDs is removed in this PR.

xiaoruiDong commented 1 year ago

@shihchengli Thanks! Looks good. FiltIDs are now removed from the required mol attributes. A double-check was done during the review to make sure all 'FiltIDs' assignments were cleaned. Shouldn't be an issue loading molecule calculation results with 'FiltIDs'