Hi,
I learned today that the chemists I work with have been renaming their .cif
to .mmcif to get it parsed correctly through openbabel. I thought that was
interesting, so I decided to run a folder of ~100 test cifs through the
mmcif parser to see if it errors less than the cif parser.
Outside of two small hiccups (one pull request here
<https://github.com/openbabel/openbabel/pull/88>, another to come), it
works amazingly well. Reading through the source explains this to an
extent, as it looks like the mmcif ReadMolecule is more built up than the
cif analog.
A folder of random cifs is not a thorough test, so I was wondering if
anyone has a workflow where the cif parser works and the mmcif does not. If
not, would it be a good idea to merge the cif and mmcif parsers?
Pat
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