On 20 Jun 2018, at 10:50, Brian Smith <[log in to unmask]> wrote:Hi,
In fact I see this whichever of the default amino acid ChemComps I import. I guess this is an issue with the double "prev" pseudo atom linkage? I can fix it by removing the prev_1 and prev_2 pseudo atoms and creating a new link that only has a single pseudo atom. I don't know if I'm losing functionality if I do this - are the prev_1 and prev_2 present so that the link can know something about torsion angles or something?
BrianFrom: CcpNmr software mailing list [[log in to unmask]] on behalf of Brian Smith [[log in to unmask]]
Sent: 20 June 2018 10:00
To: [log in to unmask]
Subject: Problem with exporting ChemComp from ChemBuildHi,
I'm trying to make a version of Serine where the OH can be replaced by an arbitrary crosslink. So using chemBuild 1.0 and starting with the default Ser ChemComp, I selected OG & HG and clicked the Generic link button. Everything looks fine and a link_CB pseudo atom is created. I can save the pickle, but when I try to export the ChemComp again (with a changed residue name) I get the following traceback:
Traceback (most recent call last):
File "/usr/local/ccpnmr/ccpnmr3.0/python/ccpnmr/chemBuild/gui/ChemBuildMain.py", line 1094, in exportChemComp
chemComp = makeChemComp(self.compound, ccpCode, molType)
File "/usr/local/ccpnmr/ccpnmr3.0/python/ccpnmr/chemBuild/exchange/Ccpn.py", line 95, in makeChemComp
boundChemAtom = chemAtomDict[boundVarAtom]
KeyError: <VarAtom prev_1>Any ideas?Dr. Brian O. Smith --------------------------- Brian Smith at glasgow ac uk
Institute of Molecular, Cell and Systems Biology & School of Life Sciences,
College of Medical, Veterinary & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089
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