|-c||Print the number of matches|
|-f||Full match, print matching-molecules only when the number of heavy atoms is also equal to the number of atoms in the SMARTS pattern|
|Specifies input and output format, see babel(1) for available formats|
|-n||Only print the name of the molecules|
|-t #||Print a molecule only if the pattern occurs # times inside the molecule|
|-v||Invert the matching, print non-matching molecules|
Note that in all examples, the SMARTS pattern is enclosed in single quotes ... to ensure it is not changed by the shell.
Print all the molecules with a methylamine group:
obgrep CN database.smi
Print all the molecules without a methylamine group:
obgrep -v CN database.smi
Print the number of molecules without a methylamine group:
obgrep -v -c CN database.smi
Print methylamine (if it exists in the file):
obgrep -f CN database.smi
Print methylamine and/or methanol (if they exist):
obgrep -f C[N,O] database.smi
Print all molecules with aromatic carbon in all SMILES files in the directory (i.e., *.smi)
obgrep c *.smi
babel(1), obfit(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>
The obgrep program was contributed by
.An Fabien Fontaine
.An -nosplit Open Babel is developed by a cast of many, including currrent maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An Michael Banck , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
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.