I use any 3 letter/number code that i want. If you read the corresponding cif file into coot it is used in preference to any in the library. The PDB deposition team will assign a code if it is a new ligand to the database. Could you relay this to original poster?
Thanks Jim Brannigan On 5 June 2015 at 14:58, Eleanor Dodson <[email protected]> wrote: > OK - thank you. > How are things? > E > > > ---------- Forwarded message ---------- > From: Jim Brannigan <[email protected]> > Date: 5 June 2015 at 14:39 > Subject: Re: New ligand 3-letter code > To: Eleanor Dodson <[email protected]> > > > Hi Eleanor > > I use any 3 letter/number code that i want. If you read the corresponding > cif file into coot it is used in preference to any in the library. The PDB > deposition team will assign a code if it is a new ligand to the database. > Could you relay this to original poster? > > Thanks > > Jim Brannigan > > On 5 June 2015 at 11:28, Eleanor Dodson <[email protected]> wrote: > >> I use your method - trial & error.. >> It would be nice if at least there was a list somewhere of unassigned >> codes! >> >> >> On 5 June 2015 at 09:16, Lau Sze Yi (SIgN) < >> [email protected]> wrote: >> >>> Hi, >>> >>> What is the proper way of generating 3-letter code for a new ligand? As >>> of now, I insert my ligand in Coot using smiles string and for the 3-letter >>> code I picked a non-existent code by trial and error (not very efficient). >>> A cif file with corresponding name which I generated using Phenix was >>> imported into Coot. >>> >>> I am sure there is a proper way of doing this. Appreciate your feedback. >>> >>> Regards, >>> Sze Yi >>> >> >> > >
