obprop1
Print standard molecular properties
Usage
obprop filename
Overview
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
Releases
11 releases since Debian 4.0 (Etch); the text changed 4 times.