Metadata-Version: 2.1
Name: maagbel
Version: 0.1.2
Summary: Reduced fork of OpenBabel for the ManipulateAggregates tools
Home-page: https://github.com/razziel89/MaAg-bel
Author: Torsten Sachse
License: UNKNOWN
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](https://github.com/razziel89/ManipulateAggregates). 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/).
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Natural Language :: English
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: C++
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3 :: Only
Description-Content-Type: text/markdown
