NAME

     obfit — superimpose two molecules based on a pattern

SYNOPSIS

     obfit SMARTS-pattern fixed-file outfile

DESCRIPTION

     Superimpose two molecules using a quaternion fit. The atoms used to fit the two molecules
     are defined by the SMARTS pattern given by the user. It is useful to align congeneric series
     of molecules on a common structural scaffold for 3D-QSAR studies. It can also be useful for
     displaying the results of conformational generation.

     Any molecules matching the supplied SMARTS pattern will be rotated and translated to provide
     the smallest possible RMSD between the matching regions. If a molecule does not match the
     SMARTS pattern, it will be output with no transformation.

EXAMPLES

     Align all the molecules in 'testmv.sdf' on a single molecule of 'testref.sdf' by
     superimposing them on its N-methylpiperidyl portion (and outputting a new SD file to the
     standard output):

           obfit '[nh]1c2c(=O)n(C)c(=O)n(C)c2cc1' testref.sdf testmv.sdf

SEE ALSO

     obabel(1), obchiral(1), obgrep(1), obrotate(1).

     The web pages for Open Babel can be found at: <http://openbabel.org/>

     A guide for constructing SMARTS patterns can be found at:
     <http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html>

AUTHORS

     The obfit program was contributed by Fabien Fontaine

     Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison,
     Chris Morley, Michael Banck, and innumerable others who have contributed fixes and
     additions.  For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>

COPYRIGHT

     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
     Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.

     This program is free software; you can redistribute it and/or modify it under the terms of
     the GNU General Public License as published by the Free Software Foundation version 2 of the
     License.

     This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
     without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
     See the GNU General Public License for more details.