obprop man page

obprop — print standard molecular properties


obprop filename


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


obprop pyridines.sdf

See Also

babel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1).

The web pages for Open Babel can be found at: < http://openbabel.org/>


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>

Referenced By

babel(1), obchiral(1), obrotate(1).

July 4, 2008