obprop man page

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

babel(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>

Referenced By

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

July 4, 2008