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Unexpected results from Generate #63

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lydiaauch opened this issue Sep 29, 2024 · 0 comments
Open

Unexpected results from Generate #63

lydiaauch opened this issue Sep 29, 2024 · 0 comments

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@lydiaauch
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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

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