Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.
Project description
Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.
Install
Please note that while equilibrator-cheminfo as a pure Python package is operating system independent, the same is not true for Open Babel, RDkit, or ChemAxon. While both Open Babel and RDKit nowadays provide Python wheels, we do not test them on all platforms. You can try to install them with:
pip install equilibrator-cheminfo[openbabel]
or
pip install equilibrator-cheminfo[rdkit]
If you wish to use ChemAxon, you need to install the software, acquire a license, and set the environment variable CHEMAXON_HOME.
Copyright
Copyright © 2021, Moritz E. Beber.
Free software distributed under the Apache Software License 2.0.
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
Built Distribution
Hashes for equilibrator-cheminfo-0.0.1.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | af264ddc562c22f62b8004bb0d1d0c0fadc940e625ad2c7a3fcfc50cea6fead6 |
|
MD5 | 70575fe13fc541b139732d8c2c1a92ee |
|
BLAKE2b-256 | 11000b11eadcdc66d4f01d861bb48cbb51d336a0a70e7bcd6eaf24fa3be5cca9 |
Hashes for equilibrator_cheminfo-0.0.1-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 89f6413a4cdcde1b35955757f305bb42422e92548b886d4fa710af7f3159f029 |
|
MD5 | 7033af8fdec133dc9d2f018775b32edd |
|
BLAKE2b-256 | 37fc134fa3b44d0dc28f14d5f99d48d46303f0edf1f37899a28554c28872c232 |