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Added renumber_indices.py#15

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jmcavanagh wants to merge 1 commit intoeric/mdfrom
joe
Open

Added renumber_indices.py#15
jmcavanagh wants to merge 1 commit intoeric/mdfrom
joe

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renumer_indices.py has a function which takes in 3 rdkit mol objects and renumbers the indices such that the atoms the three objects have in common are before the others and in the same order. Useful for preprocessing for rbfe calculations.

@jmcavanagh jmcavanagh changed the title Added renumer_indices.py Added renumber_indices.py Jun 12, 2024
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