Welcome to ChemCoord’s documentation!

Features

• You can use it as a python module.
• It reliably converts from Cartesian space (xyz-files) to internal coordinates (zmat-files) without introducing dummy atoms. Even in the case of linearity.
• The created zmatrix is not only a transformation to internal coordinates, it is a “chemical” zmatrix. By chemical I mean, that e.g. distances are along bonds or dihedrals are defined as you draw them in chemical textbooks.
• It derived from my own work and I heavily use it during the day. So all functions are tested and tailored around the workflow in theoretical chemistry.
• The classes are safe to inherit from and you can easily costumize it for the needs of your project.

Contents

• Installation Guide
  • Unix
  • Windows
• Introduction and General Structure
  • What you need to know
  • Internal representation of Data
  • Main classes of this module
• Tutorial
• Documentation
  • Cartesian coordinates
  • Utilities for euclidean geometry
  • Functions for internal coordinates
• References
• Bugreports and development.
• Previous Contribution
• License