On 07/29/2014 02:10 PM, Geoffrey Hutchison wrote: > Sorry, I missed your patch. It looks great, although I wonder if > there should be some logic to look for a number at the end of the residue name. If present, the default would be not to number? > > Thoughts?
FYI: PDB ligand expo can have 1K residues whose names consist entirely of digits. For example, http://ligand-expo.rcsb.org/pyapps/ldHandler.py?formid=cc-index-search&target=132&operation=ccid In our version of it, ccdb=> select count(*) from chem_comp."Chem_comp" where "ID"~'^[0-9]+$'; count ------- 815 -- and we don't import their "compound" chem. comps into our database. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------ Infragistics Professional Build stunning WinForms apps today! Reboot your WinForms applications with our WinForms controls. Build a bridge from your legacy apps to the future. http://pubads.g.doubleclick.net/gampad/clk?id=153845071&iu=/4140/ostg.clktrk
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
