Add mmCIF output to restype_converter#540
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roccomoretti wants to merge 7 commits intoRosettaCommons:mainfrom
Open
Add mmCIF output to restype_converter#540roccomoretti wants to merge 7 commits intoRosettaCommons:mainfrom
roccomoretti wants to merge 7 commits intoRosettaCommons:mainfrom
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@bcov77 was asking about file output formats which effectively embed the params file definitions of non-standard residues. Theoretically mmCIF format can handle this, though we don't currently have support for that.
This PR is a step in that direction, adding an mmCIF output writer for small molecule information. The outputs should adhere to the the CCD format, as well as the format of small molecule information embedded within the wwPDB mmCIF files.
It doesn't contain all the relevant Rosetta information for fully round-tripping params files, but it should contain the major atom/bond features. Additionally, right now this is only hooked into the
restype_converterapplication, though it should be possible to later integrate it with the general mmCIF structure output.