From: Geoffrey H. <ge...@ge...> - 2008-07-21 14:45:18
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On Jul 21, 2008, at 10:21 AM, nicolas-gaudin wrote: > I have searched for a rmsd function between two conformers of a > molecule in openbabel documentation but I have seen nothing. Is > Naïve algorithm or "automorphism understanding" implemented ? If > not, Do you know a program to do this (using OpenBabel, of course) ? Take a look at tools/obfit.cpp Obfit will perform SMARTS-based alignment and calculate an RMSD. I don't know what algorithm is used (it's not really my area of expertise). The code for the alignment and calc_rms are in src/ obutil.cpp. Hope that helps, -Geoff |