Metadata-Version: 2.1
Name: molgemtools
Version: 0.0.5
Summary: Tools for working with molecular geometry data.
Home-page: https://gitlab.com/d_attila/molgemtools.git
Author: Attila Dékány
Author-email: dekanyattilaadam@gmail.com
License: MIT
Project-URL: Documentation, https://d_attila.gitlab.io/molgemtools/
Project-URL: Source Code, https://gitlab.com/d_attila/molgemtools.git
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Requires-Dist: numpy

It provides:

- opening molecular `.xyz` files
- calculating the Euler angles from 3-dimensional rotation matrices
- conversion between Cartesian and internal coordinate representations
- molecular shape matching based on singular value decomposition
- calculating atomic distances, bond angles and dihedral angles
- calculating the principal moments of inertia
- generating permuted geometries
- calculating the molecular adjacency list based on atomic distances
- some chemical graph-theoretical tools

