Sorting of conformers in the output sdf file

carbonsilicon-ai / CarsiDock

Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training" proposed by CarbonSilicon AI.

http://dx.doi.org/10.1039/D3SC05552C

Apache License 2.0

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Sorting of conformers in the output sdf file #2

Closed Le-Phung-Hien closed 8 months ago

Le-Phung-Hien commented 9 months ago

Hi Team,

Thanks for this amazing tool.

In the output sdf file, there are many conformers of a same molecule. I just want to ask if the "best" molecule is the first one?

Best regards,

Hien

gitabtion commented 9 months ago

Yes, the output conformers is sorted by docking score, we use the first one for virtual screening.