No project description provided

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

Release history Release notifications | RSS feed

This version

2023.8.0

Aug 25, 2023

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

automol-2023.8.0.tar.gz (370.2 kB view hashes)

Uploaded Aug 25, 2023 Source

Built Distribution

automol-2023.8.0-py3-none-any.whl (430.8 kB view hashes)

Uploaded Aug 25, 2023 Python 3

Hashes for automol-2023.8.0.tar.gz

Hashes for automol-2023.8.0.tar.gz
Algorithm	Hash digest
SHA256	`053cdc0e8c3e8502c47723b8d41e71f9e56f6d229d4753376148d83c75af9f47`
MD5	`93985544a561490204dbc05dbb8519cb`
BLAKE2b-256	`39e03815dde777b0a832f0c2617fc2927264e33927e0dc10ec453a4ad028394e`

Hashes for automol-2023.8.0-py3-none-any.whl

Hashes for automol-2023.8.0-py3-none-any.whl
Algorithm	Hash digest
SHA256	`ee92d3978e58448e23191bb253173b5bff6bec007bfd2666fca694d5d50475af`
MD5	`07dff6b01823ffc1afd82a7e736b7d7d`
BLAKE2b-256	`df525237a4dbcf7f8d692f06cdaa6fa07ece1390b693ae1b2ca8ede60bce8ad7`