Chemistry-related utilities
Project description
RXN chemistry utilities package
This repository contains various chemistry-related Python utilities used in the RXN universe.
For general utilities not related to chemistry, see our other repository rxn-utilities
.
The documentation can be found here.
System Requirements
This package is supported on all operating systems. It has been tested on the following systems:
- macOS: Big Sur (11.1)
- Linux: Ubuntu 18.04.4
A Python version of 3.6 or greater is recommended.
Installation guide
The package can be installed from Pypi:
pip install rxn-chem-utils
For local development, the package can be installed with:
pip install -e .[dev]
The RDKit
dependency is not installed automatically and can be installed via Conda or Pypi:
# Install RDKit from Conda
conda install -c conda-forge rdkit
# Install RDKit from Pypi
pip install rdkit
# for Python<3.7
# pip install rdkit-pypi
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
rxn-chem-utils-1.0.3.tar.gz
(14.6 kB
view hashes)
Built Distribution
Close
Hashes for rxn_chem_utils-1.0.3-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | d6979d4fdc299052159b68e0b66f19585554dc73ee30220d555ae8ba33ea7892 |
|
MD5 | 1c8fc822a7312840ea3ba81bb7730fb3 |
|
BLAKE2b-256 | 319d311256fe2b9e2cb3fefa86af24cf3c8f58dfa0218c012a0e57f27d2970a7 |