From: Sundar <jub...@gm...> - 2017-12-01 18:05:28
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Hi Openbabel users, I have a following warnings while trying to convert a set pdbs to sdf or smi. Can someone give an insight on it? obabel pdb/*.pdb -O test.sdf ============================== *** Open Babel Warning in parseAtomRecord WARNING: Problems reading a PDB file Problems reading a HETATM or ATOM record. According to the PDB specification, columns 77-78 should contain the element symbol of an atom. but OpenBabel found ' ' (atom 1) . . . . same error 32 times with (atom 1) to (atom 32). I was converting a total of ~8000 pdbs. I don't have columns 77-78 in my pdbs. Thanks, Sundr |