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Split wwPDB chemical component dictionary file into separate cif file for each component

What

How

  • It might be sensible to do this by parsing the complete file using a cif parser - could then process each component using the tools developed to write sdf, pdb files and images. If so could address issue #10 (closed) at same time.
  • Or it might be necessary to split the file into individual small files in a separate program without using cif parser each component starts with line data_ABC where ABC is the chem_comp.id (aka residue name). ** for instance http://ftp.ebi.ac.uk/pub/databases/msd/pdbechem/files/mmcif/001.cif
data_001
# 
_chem_comp.id                                    001 
_chem_comp.name                                  "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H42 F2 N2 O6" 
  • could simply read file and look for lines starting data_... when line found close previous file and open a new one for the code ...
Edited by Oliver Smart