Finally got around to looking in to this. The patch would overwrite the cif
reader with the mmcif reader, like so:
bool CIFFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv)
{
OBFormat *obformat = OBFormat::FindType("mmcif");
return obformat->ReadMolecule(pOb, pConv);
}
Here’s the history
> Since you and others work wit CIFs more than myself, perhaps you’d be
willing to take up some “maintenance” of MMCIF? I can also ask Chris Wilmer
now that he’s here at Pitt and may have some ideas.
I'm willing to help here. A better cif parser means less dropping down to
mercury / materials stud
> Outside of two small hiccups (one pull request here, 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 won
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
