[CONTRIB]: Freewilson now keeps the coordinates passed in by bp-kelley · Pull Request #8868 · rdkit/rdkit (original) (raw)
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Keeps the original molecule rgroups as opposed to only keeping the smiles strings.
This allows coordinates to be kept for reconstruction purposes.
[WIP] Freewilson now keeps the coordinates passed in Freewilson now keeps the coordinates passed in
I think at some point we should keep all the coordinates from all rgroups of the same type, but that will take more engineering and testing.
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I just skimmed this since it's in contrib
Freewilson now keeps the coordinates passed in [CONTRIB]: Freewilson now keeps the coordinates passed in
greglandrum pushed a commit that referenced this pull request
Freewilson now keeps the coordinates passed in
Add better 3D reconstruction test
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