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Smiles mismatch due to change in chiral tag #89

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shenoynikhil opened this issue May 16, 2024 · 0 comments
Open

Smiles mismatch due to change in chiral tag #89

shenoynikhil opened this issue May 16, 2024 · 0 comments
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good first issue Good for newcomers invalid This doesn't seem right

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@shenoynikhil
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https://github.com/OpenDrugDiscovery/openQDC/blob/0c3f54a352429f3346b5d7a235c403f3ce23e321/openqdc/datasets/potential/geom.py#L49

For some molecules, all conformations do not share the same smiles string since the chiral tag for some chiral centers change across conformations. So the above line, we using the same smiles for all conformations as done in the above code is incorrect.

@shenoynikhil shenoynikhil added invalid This doesn't seem right good first issue Good for newcomers labels May 16, 2024
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good first issue Good for newcomers invalid This doesn't seem right
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