Metadata-Version: 2.1
Name: scine_molassembler
Version: 3.0.1
Summary: Inorganic molecular graph interpretation, modification and conformer generation
Home-page: https://scine.ethz.ch/download/molassembler
Author: ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group
Author-email: scine@phys.chem.ethz.ch
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: C++
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/markdown
Requires-Dist: scine-utilities


# Molassembler library
## Overview

Molassembler is a C++ library that aims to facilitate crossings between
Cartesian and graph representations of molecules. It provides the necessary
functionality to represent a molecule as a graph, modify it in graph space, and
generate coordinates from graphs. It can capture the absolute configuration
of multidentate and haptic inorganic molecules from positional data and
generate non-superposable stereopermutations as output.
