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harryjubb / arpeggio

Calculation of interatomic interactions in molecular structures
http://biosig.unimelb.edu.au/arpeggioweb/
GNU General Public License v3.0
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mmCIF input #2

Closed harryjubb closed 3 years ago

harryjubb commented 6 years ago

Allow mmCIF files to be used as input.

it should be a case of changing a few places of in the code where ‘.pdb’ is hard-coded as the extension, to output the correct extension. A command line flag (and/or file extension detection) will probably have to be added to say which type of file is being processed and therefore use the right parsers.

harryjubb commented 6 years ago

Additions made in e19dd1857e7151763166fa44029f963fd449c623 but issue with mmCIF atom serial parsing (biopython/biopython#1206 prevents further testing for now.

harryjubb commented 3 years ago

The PDBe fork now covers using mmCIF: https://github.com/PDBeurope/arpeggio