Man page - obprop(1)
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NAME
obprop — print standard molecular properties
SYNOPSIS
obprop filename
DESCRIPTION
The 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 [
Name
]
formula [
Formula
]
mol_weight [
Molecular Weight
]
exact_mass [
Isotopic Mass
]
canonical_SMILES [
String
]
num_atoms [
Number
]
num_bonds [
Number
]
num_residues [
Number
]
sequence [
Residue Sequence
]
num_rings [
Number of Rings (by SSSR)
]
logP [
Number (octanol-water partition)
]
PSA [
Number (topological polar surface area)
]
MR [
Number (molar refractivity)
]
$$$
The "$$$" is the separator between multiple molecular entries in a file
EXAMPLES
obprop pyridines.sdf
SEE ALSO
obabel (1), obchiral (1), obfit (1), obgrep (1), obrotate (1).
The web pages for Open Babel can be found at: < http://openbabel.org/ >
AUTHORS
The 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 >
COPYRIGHT
Copyright (C) 2003 by Fabien
Fontaine
Some portions Copyright (C) 2004-2007 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. Open Babel 3.1 Oct 10, 2019 obprop (1)