Hi, I was trying to use obfit to fit some catalyst with a common part which consists of Cp--Zr--Cp. I did not manage to get the job done, I finally switched to a simple system of 2 not bond benzene rings (mol2.sdf file), which I tried to fit onto the same system that was rotated (mol1.sdf file). I use the following command:
obfit '(c1ccccc1).(c2ccccc2)' mol1.sdf mol2.sdf This gave me no output, than I tried to do the fit on only one benzene ring: obfit '(c1ccccc1)' mol1.sdf mol2.sdf This worked. So probably my first pattern wrong somewhere, but I fail to see the problem. Thanks for your suggestions! Servaas ------------------------------------------------------------------------------ RSA(R) Conference 2012 Mar 27 - Feb 2 Save $400 by Jan. 27 Register now! http://p.sf.net/sfu/rsa-sfdev2dev2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
