Metadata-Version: 2.1
Name: molgemtools
Version: 0.0.7
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
Keywords: computational chemistry,molecular geometry,molecular shape matching,Z-matrix,Cartesian coordinates
Platform: any
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Requires-Dist: numpy

It provides:

    - Opening molecular `.xyz` files.
    - Helps generating nicely formatted Molpro or Gaussian input files
      for quantum chemical calculations.
    - Conversion between Cartesian and internal coordinate
      representations.
    - Molecular shape matching based on the Kabsch-Umeyama algorithm.
    - Calculating atomic distances, bond angles and dihedral angles.
    - Calculating the principal moments of inertia.
    - Generating permuted geometries.
    - Calculating the Euler angles from 3-dimensional rotation
      matrices.
    - Calculating the molecular adjacency list based on atomic
      distances.
    - Some chemical graph-theoretical tools derived from the adjacency
      list.

Limitations:

    - Only supporting dummy atoms for converting internal coordinate
      representations (Z-matrices) to Cartesian.
    - A Cartesian representation can be converted to Z-matrix if all
      atoms (with the exception of the first) are connected to at
      least one atom with an index lower than its own.

