On 11/18/2013 06:56 PM, Craig James wrote: >> For L-Alanine: >> >> PC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 >> PDB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 >> OB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i4+1 >> > > Are you saying there is a problem, or is this just interesting for some > reason?
I'm saying I had a bug in my script: I was not resetting the nitrogen after calculating N15 isotopic mass. Now if only OB stereo could do R/S and E/Z, I wouldn't have to also use rdkit... -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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