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.
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
MolecularGraphis 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.