obprop.1

.Dd Oct 10, 2019
.Os "Open Babel" 3.1
.Dt obprop 1 URM
.Sh NAME
.Nm obprop
.Nd "print standard molecular properties"
.Sh SYNOPSIS
.Nm
.Ar filename
.Sh 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).
.Pp
Output format includes:
.br
name
.Op Ar Name
.br
formula
.Op Ar Formula
.br
mol_weight
.Op Ar Molecular Weight
.br
exact_mass
.Op Ar Isotopic Mass
.br
canonical_SMILES
.Op Ar String
.br
num_atoms
.Op Ar Number
.br
num_bonds
.Op Ar Number
.br
num_residues
.Op Ar Number
.br
sequence
.Op Ar Residue Sequence
.br
num_rings
.Op Ar Number of Rings (by SSSR)
.br
logP
.Op Ar Number (octanol-water partition)
.br
PSA
.Op Ar Number (topological polar surface area)
.br
MR
.Op Ar Number (molar refractivity)
.br
$$$
.Pp
The "$$$" is the separator between multiple molecular entries in a file
.Sh EXAMPLES
.Dl "obprop pyridines.sdf"
.Sh SEE ALSO
.Xr obabel 1 ,
.Xr obchiral 1 ,
.Xr obfit 1 ,
.Xr obgrep 1 ,
.Xr obrotate 1 .
.Pp
The web pages for Open Babel can be found at:
\%<\fBhttp://openbabel.org/\fR>
.Sh AUTHORS
The obprop program was contributed by
.An Fabien Fontaine
.Pp
.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
\%<\fBhttp://openbabel.org/wiki/THANKS\fR>
.Sh COPYRIGHT
Copyright (C) 2003 by Fabien Fontaine
.br
Some portions Copyright (C) 2004-2007 by Geoffrey R. Hutchison and
other contributors.
.Pp
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.
.Pp
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.