On 12/16/19 10:35 AM, Illimar Hugo Rekand wrote: > Fair point. > > But when working in the 100s and 1000s range of PDB-files it would be nice to > have some fewer steps when designing a pipeline.
But what's the selection criteria? NMR structures are usually deposited with 20 models, do you want the ligand from every one? Only from the representative one? There's at least one PDB ID (forget which) with 3 stable conformers, i.e. model 1 is not the representative structure. Structures annotated by PDB will have HETATM instead of ATOM for non-standards and ligands, but if your files haven't been processed by them, all bets are off. And so on -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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