> 1. Can I superimpose more than two molecules using OBFit? How would this be > done if it is possible?
I'm not sure what you mean. The obfit program can take one scaffold and align many molecules in a multi-molecule file. I think you're asking if you can put say 3 fragments all on top of each other. Yes, but you'd have to do it stepwise -- align two, then add the next, etc. > 2. If not, or even if so, how would I superimpose molecules using the > OpenBabel base classes and methods, in a program, as opposed to using OBFit > externally? The code for obfit is open source. I'd check tools/obfit.cpp: https://github.com/openbabel/openbabel/blob/master/tools/obfit.cpp Hope that helps, -Geoff ------------------------------------------------------------------------------ This SF.net email is sponsored by Windows: Build for Windows Store. http://p.sf.net/sfu/windows-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
