Manipulations on molecular geometries in Python

grindhold d4dcb4f644 added requirements.txt 2 years ago
elrotador 2b2972b9c6 added LICENSE 2 years ago
.gitignore 1c77fd6fc9 Initial commit 2 years ago
LICENSE 2b2972b9c6 added LICENSE 2 years ago
README.md 6b8a9cf866 added README 2 years ago
requirements.txt d4dcb4f644 added requirements.txt 2 years ago
setup.py 2b2972b9c6 added LICENSE 2 years ago

README.md

elrotador

Performs simple geometrical deformations on molecular geometries

Please note that this module is the result of a hobbyist application and merely supports what I need for my own studies. Elrotador does not aim to be a full-fledged generic solution for performing manipulations on molecular geometries.

Features

  • Alter bond length
  • Alter dihedral
  • Read CML
  • Write XYZ
  • Write Psi4 input format

Limitations

  • Manipulations may only be done in non-cyclical parts of the molecule