OBPROP(1)

📦
version 3.2.1 · 3 versions
, in arch rolling, opensuse-leap 16.0

💅 OBPROP(1) — like, the obprop manual bestie ✨

okay so welcome to OBPROP(1), straight out of the User's Reference Manual 🎀 this is the page for obprop, and yes it's about to eat 💅

✨ NAME ✨

obprop — print standard molecular properties 🧪💖

🌸 SYNOPSIS 🌸

obprop filename

🦋 DESCRIPTION 🦋

okay so obprop is that girl 💅 she's a tool that prints a whole set of standard molecular properties for all the molecules in a file. like, every single one. no molecule left behind 🫶

and here's the cute part — she also serves as example code for using the Open Babel library (libopenbabel). so she's pretty and educational, main character energy fr fr ✨

the 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)]
$$$

and literally the "$$$"? that's the separator between multiple molecular entries in a file 🎀 like a little divider between vibes. iconic.

🔥 EXAMPLES 🔥

obprop pyridines.sdf

that's it. that's the example. slay 💅

👑 SEE ALSO 👑

the web pages for Open Babel can be found at: <https://openbabel.org/> 🌈

🫶 AUTHORS 🫶

the obprop program was contributed by Fabien Fontaine — ty bestie 😭💖

Open Babel is developed by a cast of many, including current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. for more contributors to Open Babel, see <https://openbabel.org/docs/Introduction/thanks.html> ✨

Copyright (C) 2003 by Fabien Fontaine Some 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.

⚠️ bestie, read that ALL-CAPS part again — no warranty, like, at all. fr fr. don't come for her if something breaks 🙈

and that's the whole page! this lil beauty is Open Babel 3.2, dated May 26, 2026 — mark your calendars bestie, she's timeless 🎀💜✨

📦 where this page comes from