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Unexpected results from Generate
This may be related to #54 but it isn't limited to unexpected results with double cuts. After updating to the released V3, my results changed and I can't make sense of how these pairs are being formed. I've attached a smiles file that was used to build a test DB with the default commands and the resulting file from running a basic generate command (example below). I would expect many more rows using *c1ccccc1
as the constant smiles to generate something like Oc1ccccc1
. Any thoughts would be appreciated!
mmpdb generate postgres_db --smiles CCc1ccccc1 -o generate.csv --radius 0