ligand restraints for cocktails

[tkrojer]

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.

[nelse003]

What they ligand pdb files directly used for?

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________________________________ From: Tobias Krojer <[email protected]> Sent: 12 September 2019 09:40 To: xchem/XChemExplorer <[email protected]> Cc: Subscribed <[email protected]> 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. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub<#257?email_source=notifications&email_token=ACTL3EKZPP4F7DN5PAWLFFLQJH567A5CNFSM4IWA46X2YY3PNVWWK3TUL52HS4DFUVEXG43VMWVGG33NNVSW45C7NFSM4HK5PUXA>, or mute the thread<https://github.com/notifications/unsubscribe-auth/ACTL3EIIUINXFNBD7VX4H6LQJH567ANCNFSM4IWA46XQ>.