maagbel 0.1.2

Description:

maagbel 0.1.2

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/).