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Randomization feature #87

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whitead opened this issue May 11, 2022 · 0 comments
Open

Randomization feature #87

whitead opened this issue May 11, 2022 · 0 comments
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enhancement New feature or request

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@whitead
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whitead commented May 11, 2022

Per discussion here, it would be nice to have a randomization feature native in SELFIES. Currently, we use rdkit randomization of SMILES, but it would be better to not require that extra step of converting to SMILES.

Since MolecularGraph is a directed rooted graph, it's not obvious to me how this can be done. The normal way I think is to permute the adjacency matrix, but that's not possible with a directed rooted graph.
@MarioKrenn6240 MarioKrenn6240 added the enhancement New feature or request label May 11, 2022
@whitead whitead mentioned this issue Feb 11, 2023
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@whitead @MarioKrenn6240