OBSPECTROPHORE(1)

👑 NAME 👑

okay so bestie, this page is all about obspectrophore(1) — the SPECTROPHORE calculator ✨ like that's literally its whole job, no cap.

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🌸 SYNOPSIS 🌸

obspectrophore [OPTIONS] -i input_file

obspectrophore [-u | -h]

so like, you give it an input file with -i and sprinkle some options on top, or you just hit it with -u or -h if you're in your "explain things to me" era 💅

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🦋 DESCRIPTION 🦋

okay so here's the vibe: obspectrophore generates Spectrophores, which are these one-dimensional descriptors made from the property fields all around the molecules. literally the whole point is describing molecules accurately in terms of their surface properties or fields — it's giving molecular glow-up analysis 🔥

comparing those property fields of different molecules? that's a robust, structure-independent way of aligning actives from completely different chemical classes. icon behaviour honestly.

and when you point it at molecules like ligands and drugs, Spectrophores become these powerful molecular descriptors in chemoinformatics, virtual screening, and QSAR modeling. ate. periodt. 💖

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✨ OPTIONS ✨

• -i file — tells it which molecular input file to calculate Spectrophores from 💫 and don't even worry about the format, the filetype gets automatically detected from the file extension. it literally just knows. iykyk.
• -n value — picks what kind of normalization happens. valid values (no quotes needed, bestie) are No (this is the default), ZeroMean, UnitStd and ZeroMeanAndUnitStd. pick your fighter 🎀
• -a value — sets the accuracy you want, expressed as the angular stepsize. only these discrete values are allowed, no freestyling: 1 | 2 | 5 | 10 | 15 | 20 (default) | 30 | 36 | 45 | 60 ⭐
• -s value — picks the kind of cages used, in terms of the underlying pointgroup P1 or P-1. valid values (again, without quotes): No (default), Unique, Mirror and All. 🧚
• -r value — sets the required resolution as a real positive number. default is 3.0 Angstrom 🌈 and be so serious rn: negative values or a value equal to 0 generate an error message. it will not let you. 💀
• -u — displays implementation details 👀 (the lore, basically)
• -h — displays the help message 🫶

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🔍 SEE ALSO 🔍

• obabel(1) — the sibling, the other main character

also the web pages for Open Babel live at <https://openbabel.org/> — go visit, it's iconic 💜

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🌟 AUTHORS 🌟

Open Babel is developed by a cast of many, and honestly? a whole ensemble. that includes current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions — the way that "innumerable others" is doing so much heavy lifting 😭🫶

for more contributors to Open Babel, see <https://openbabel.org/docs/Introduction/thanks.html> — go give them their flowers, fr fr 🌸

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🎀 COPYRIGHT 🎀

Copyright (C) 2005-2010 by Silicos NV

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.

okay so this next bit is important, don't scroll past it 👑

The algorithm in this software has been covered by patent WO2009146735. however — and this is the slay part — Silicos NV and the inventors of the above mentioned patent assure that no patent infringment claims will be issued against individuals or institutions that use this software under the GNU General Public License. so like, you're covered, bestie ✨

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.

like literally no warranty at all, so please don't come for anyone if it acts up 🙈

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that's the whole page, mwah 💋 — brought to you by Open Babel 3.2, dated May 26, 2026. go calculate some Spectrophores, you absolute icon 🦋💖⭐