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!
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
*c1ccccc1as the constant smiles to generate something likeOc1ccccc1. Any thoughts would be appreciated!mmpdb generate postgres_db --smiles CCc1ccccc1 -o generate.csv --radius 0generate.csv test_data.txt