On Dec 28, 2011, at 2:24 PM, Prashanth Athri wrote: > I was wondering if there is an 'optimal' path to do the following using OB > C++ library: > 1. Read protein (PDB -- well formatted) > 2. Mutate one residue with another at specific points (say I have a vector of > OBMol's with all amino acids to do the replacement)
If I follow your question, you're saying that you want to change the residue information, say from TRP to ARG, and substitute/place atoms from another source. You'd want to change the OBResidue object associated with the mutation point, delete any atoms from the first side chain, and then build out the new one. The last part is easily done from the OBBuilder class. If you want more concrete code, let us know, preferably on the openbabel-devel list and I'll think about it more carefully. Hope that helps, -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
