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tools for manipulating molecular descriptors

License: Apache License 2.0

Shell 0.02% Python 99.98%

autochem's Introduction

Library: AutoChem

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Andreas V. Copan, Kevin B. Moore III, Sarah N. Elliott, and Stephen J. Klippenstein

Autochem is a library of molecular toolkit packages, including automol, phydat, and transformations.

Installation

>>> conda install automol -c auto-mech

Package: phydat

Description

physical constants and data

Usage

Our pytest tests serve as an example for building filesystems

Package: transformations

Description

The Python package "transformations" is developed externally by Christoph Gohlke A README is provided with this package. Further copyright information is provided in _transformations.py

Usage

Package: automol

Description

  • graph
  • geom
  • zmat
  • inchi
  • smiles
  • reac
  • rotor External
  • openbabel
  • rdkit

autochem's People

Contributors

avcopan avatar sjklipp avatar snelliott avatar lpratalimaffei avatar

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