Reduced fork of OpenBabel for the ManipulateAggregates tools
Project description
MaAg-bel
This is MaAg-bel, a reduced fork of the Open Babel chemical toolbox desiged to work with the tools distributed as Manipulate Aggregates. It is meant to be used only as a Python package. Its functionality is reduced to that needed by Manipulate Aggregates.
Notable changes
Most notable changes with respect to the Open Babel base are:
- one library containing all the functionality instead of multiple ones
- standalone ops removed
- eigen3 added as a hard dependency
- removed cmake as dependency
- XML and ZLIB functionality removed
- inchi, smiles and cml formats removed (the latter 2 depend on inchi to some degree)
- more formats removed:
- JOSN-based
- XML-based
- Windows compatibility removed (use the WSL is you need to use Windows)
- MacOS compatibility removed
Installation
Make sure that eigen version 3 is installed. Afterwards, run pip install maagbel
. If
you are using conda, run conda install eigen
to install it. Most likely, you want to
install this as a dependency of ManipulateAggregates.
More information regarding Open Babel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
- Ready-to-use programs, and complete programmer's toolkit
- Read, write and convert over 90 chemical file formats
- Filter and search molecular files using SMARTS and other methods
- Generate 2D and 3D coordinates for SMILES and other formats
- Supports molecular modeling, cheminformatics, bioinformatics, organic chemistry, inorganic chemistry, solid-state materials, nuclear chemistry...
Open Babel is distributed under the GNU General Public License (GPL). 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. Full details can be found in the file "COPYING" which should be included in your distribution.
For more information, check the [Open Babel website]( <http://openbabel.org/).
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