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rdkit / shape-it

Updated version of Silicos-it's shape-based alignment tool
MIT License
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Reference structure included in output even when option to suppress is used #16

Open dww100 opened 3 years ago

dww100 commented 3 years ago

If I run the command:

shape-it -r mol1.sdf -d mol2.sdf -o mol1-ref-out.sdf -s mol1-ref-score.txt --noRef

The stdout suggest the option to suppress the reference in the output sdf is recognised:

  -> Output reference   no

But the reference structure is included and the scores are not mol1-ref-out.sdf.

Note: This only happens when compiled with RDKit, if I use OpenBabel this options works as expected.