On 11/20/2013 02:16 PM, Craig James wrote: > Does your application require these older designations? Or could you > instead use the atom- and bond-centric definitions that are built in to > OpenBabel?
My applications need to work with mmCIF data model. MmCIF defines _chem_comp_atom.pdbx_stereo_config as (R, S, N) -- see http://mmcif.rcsb.org/dictionaries/mmcif_pdbx_v40.dic/Items/_chem_comp_atom.pdbx_stereo_config.html and _chem_comp_bond.pdbx_stereo_config as (E, Z, N) -- http://mmcif.rcsb.org/dictionaries/mmcif_pdbx_v40.dic/Items/_chem_comp_bond.pdbx_stereo_config.html Both items are nullable so I don't have to fill them in if the data is not available. However, if it is obtainable, I want it. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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