[Rdkit-discuss] Impose conformation of molecule substructure?

[Kurt T. <kur...@ar...>]

Hi All -

I would like to enumerate a virtual library of a compound family we have a crystal structure of, where I want to model structures of multiple substituents at a single site. What I would like to do is enforce that the constant part of the molecule assume the conformation in the crystal structure and enumerate just conformers for the new substituent added. Does anyone have a  suggestion for how to achieve this in rdkit?

Thanks,
Kurt




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 Dr Kurt Thorn

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