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Project description

Library: AutoChem

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

Project details

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This version

2023.8.0

Aug 25, 2023

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