Allow Hs to be ignored in the RMSD alignment functions by greglandrum · Pull Request #8976 · rdkit/rdkit (original) (raw)
added 6 commits
Allow Hs to be removed in the RMSD alignment functions Allow Hs to be ignored in the RMSD alignment functions
greglandrum added a commit that referenced this pull request
first pass at allowing Hs to be ignored in getBestRMS()
add support in getAllConformersBestRMS()
do getBestAlignmentTransform()
cleanup, error checking, and a fix
this is more painful than it seems like it should be
add python wrappers and tests
response to review
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