SYNOPSIS
filenameDESCRIPTION
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"
AUTHORS
The obprop program was contributed by An Fabien FontaineAn -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
Copyright (C) 2003 by Fabien FontaineSome 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.