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NAMEobprop —
print standard molecular properties
SYNOPSIS
DESCRIPTIONThe obprop program is a tool to print a set of standard molecular properties for all molecules in a file. It also serves as example code for using the Open Babel library (libopenbabel). Output format includes:Name ]
Formula ]
Molecular
Weight ]
Isotopic
Mass ]
String ]
Number ]
Number ]
Number ]
Residue
Sequence ]
Number of Rings (by
SSSR) ]
Number (octanol-water
partition) ]
Number (topological polar
surface area) ]
Number (molar
refractivity) ]
EXAMPLESobprop pyridines.sdf SEE ALSObabel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1). The web pages for Open Babel can be found at: < http://openbabel.org/>AUTHORSThe obprop 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>COPYRIGHTCopyright (C) 2003 by Fabien FontaineThis 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.
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