Though I wouldn't mind PyMOL taking credit for CONECT valence encoding, this was in fact a convention originally employed by MacroModel which I adopted from Schrodinger.
According to OpenBabel maintainer Geoff Hutchinson, it is also a convention supported by the OpenBabel chemical interchange software, and it according to OpenEye's docs, OEChem supports it as well (with the OEPDBFlag::ORDERS, BONDS, and BOTH flags to OEWritePDBFile).
Given that four popular tools already support this convention, shouldn't PHENIX do so as well?
________________________________
Message: 4
Date: Thu, 10 Apr 2008 12:53:27 -0400
From: "Schubert, Carsten [PRDUS]"
Subject: [phenixbb] Persistence of CONNECT records?
To:
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<[email protected]>
Content-Type: text/plain; charset="iso-8859-1"
Hi,
I noticed that the CONNECT records of ligands generated in elbow get deleted in phenix.refine. Even specifing both the protein and ligand file (with CONNECT records) in the .def files, does not retain these records. For us they are coming in handy since they specify the bond order of the ligands. This is important for display in PyMol, which assigns bond orders based on these records.
Would it be possible to keep the CONNECT records in the output file of phenix.refine? Obviously the numbering would need to be adjusted and I have not yet checked if some of the model building programs like coot would be able to handle this situation correctly.
Cheers,
Carsten
