On 5/29/19 8:19 AM, Illimar Hugo Rekand wrote: > Hey, RDKitters! > > > I am currently trying to figure out how to only read in the first model of a > pdb-file. I've designed a script that performs calculations on a per-atom > basis, and this is very slow when it tries to account for multiple models, > for example with a NMR-structure.
Pre-process the PDB file to cut out the model you want. In the files annotated by PDB it should be the first model and I belive tehre is a REMARK something-or-other "best model in this ensemble". However this fails for multiple conformers in one file, there is at least one in PDB. (It's been a while since I did this so I don't remember the remark number, nor the multi-conormer entry id off the top of my head.) -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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