> I wonder that is it possible to indentify atoms by indecies ( ie. atom > number in xyz file) with SMART pattern? I am trying to fit two molecules > with OBFIT and would like to do it by atom number.
Well, you can script the fitting, but it wouldn't be by OBFIT or SMARTS pattern, because those don't consider atom indices. But there are multiple ways to align if you have a set of atoms. I'd suggest looking at the tools/obfit.cpp code yourself -- the key bit is the call to qtrfit() which just takes an array of coordinates for the alignment. -Geoff ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
