Metadata-Version: 1.2
Name: molgemtools
Version: 0.0.8
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
Description: 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.
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
