Metadata-Version: 2.1
Name: automol
Version: 2023.8.0
Summary: 
Author: Andreas Copan
Author-email: avcopan@gmail.com
Requires-Python: >=3.10,<3.13
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: Mako (>=1.2.4,<2.0.0)
Requires-Dist: PyYAML (>=6.0.1,<7.0.0)
Requires-Dist: ipython (>=8.14.0,<9.0.0)
Requires-Dist: ipywidgets (>=8.1.0,<9.0.0)
Requires-Dist: more-itertools (>=10.1.0,<11.0.0)
Requires-Dist: networkx (>=3.1,<4.0)
Requires-Dist: numpy (>=1.25.2,<2.0.0)
Requires-Dist: pandas (>=2.0.3,<3.0.0)
Requires-Dist: py3Dmol (>=2.0.3,<3.0.0)
Requires-Dist: pyparsing (>=3.1.1,<4.0.0)
Requires-Dist: pytest (>=7.4.0,<8.0.0)
Requires-Dist: qcelemental (>=0.26.0,<0.27.0)
Requires-Dist: rdkit (>=2023.3.3,<2024.0.0)
Requires-Dist: scipy (>=1.11.2,<2.0.0)
Description-Content-Type: text/markdown

# Library: AutoChem
[//]: # (Badges)
[![CircleCI](https://circleci.com/gh/Auto-Mech/automol/tree/dev.svg?style=shield)](https://circleci.com/gh/Auto-Mech/autoio/tree/dev)
[![Anaconda-Server Badge](https://anaconda.org/auto-mech/automol/badges/version.svg)](https://anaconda.org/auto-mech/autoio)
[![Anaconda-Server Badge](https://anaconda.org/auto-mech/automol/badges/platforms.svg)](https://anaconda.org/auto-mech/autoio)
[![Anaconda-Server Badge](https://anaconda.org/auto-mech/automol/badges/installer/conda.svg)](https://conda.anaconda.org/auto-mech/autoio)
[![Anaconda-Server Badge](https://anaconda.org/auto-mech/automol/badges/latest_release_date.svg)](https://conda.anaconda.org/auto-mech/autoio)

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
```python
>>> conda install automol -c auto-mech
```

<hr size=20>

## Package: phydat
### Description
physical constants and data 

### Usage
Our pytest tests serve as an example for building filesystems

<hr>

## 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

<hr>

## Package: automol
### Description
- graph
- geom
- zmat
- inchi
- smiles
- reac
- rotor
External
- openbabel
- rdkit

