Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
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Small molecule CIFs can have ? coordinates #101

Closed stefdoerr closed 2 years ago

stefdoerr commented 2 years ago

Need to backup to reading ideal coordinates in case model coordinates are not complete https://files.rcsb.org/ligands/view/DTR.cif

Maybe read both as different frames and if one is not complete drop the frame.

DTR C   C   C 0 1 N N N 25.913 0.577  29.346 -4.393 0.392  6.694 C   DTR 13 
DTR O   O   O 0 1 N N N 26.347 0.870  28.231 -5.360 0.640  7.407 O   DTR 14 
DTR OXT OXT O 0 1 N Y N ?      ?      ?      -3.933 -0.869 6.514 OXT DTR 15 
DTR H   H   H 0 1 N N N 25.005 -0.686 31.227 -4.431 3.093  7.035 H   DTR 16 
DTR HN2 HN2 H 0 1 N Y N 26.304 -1.341 31.969 -2.722 3.230  6.698 HN2 DTR 17 
stefdoerr commented 2 years ago

Closed by https://github.com/Acellera/moleculekit/commit/93e2f9b3679fea287d6bb325f56033cb01f81b6c