nelse003
commented
5 years ago What they ligand pdb files directly used for?
From: Tobias Krojer notifications@github.com Sent: 12 September 2019 09:40 To: xchem/XChemExplorer XChemExplorer@noreply.github.com Cc: Subscribed subscribed@noreply.github.com Subject: [xchem/XChemExplorer] ligand restraints for cocktails (#257)
We need a single compound code in the DB (most likely) and the smiles strings could be semi-colon separated. XCE could then create restraints for every molecule separately and finally merged them into a single CIF file at the end. Not sure what to do with the PDB files though. It would be a bit awkward if they are all in one file.
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We need a single compound code in the DB (most likely) and the smiles strings could be semi-colon separated. XCE could then create restraints for every molecule separately and finally merged them into a single CIF file at the end. Not sure what to do with the PDB files though. It would be a bit awkward if they are all in one file.