mmpdb icon indicating copy to clipboard operation
mmpdb copied to clipboard

Unexpected results from Generate

Open lydiaauch opened this issue 4 months ago • 0 comments

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

generate.csv test_data.txt

lydiaauch avatar Sep 29 '24 00:09 lydiaauch