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Can I supply a ligand coordinate file as input? #28

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xiki-tempula opened this issue Feb 28, 2021 · 1 comment
Closed

Can I supply a ligand coordinate file as input? #28

xiki-tempula opened this issue Feb 28, 2021 · 1 comment

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@xiki-tempula
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Sorry, I'm new to ProtoCaller. I wodner if it is possible to feed pdb instead of smiles string as ligand input?
Like ProtoCaller.Ensemble.Ligand.Ligand('lig.pdb')
@tsenapathi
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Hi @xiki-tempula you can use the coordinates of ligands as an SDF file. See the Sialyltransferase example https://github.com/protocaller/ProtoCaller/blob/master/examples/Sialyltransferase_2.py

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@xiki-tempula @tsenapathi @msuruzhon