On 04/14/2014 08:51 AM, David Hall wrote: > Can you explain what parts of the file are not compatible that you are > looking at? Residue numbering? Temperature Factors? Testing briefly, it > appears the coordinates agree, so knowing that fields you are looking to > preserve would be useful.
SEQRES, temperature factors, the whole header from TITLE to MTRIX... The diff is almost 7MB, I don't think you want to look. IMO even half-way complete conversion is way beyond OpenBabel's job description so I wouldn't bother wasting any time on it. Extracting OBMol from PDB entry is probably hard enough (e.g. what do you do with NMR structure with 50 models and REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 19,23,42). -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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