This is the command obprop that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
NAME
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
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