An analogue generator.
Project description
amethyst - an analogue generator
It takes core molecule and list of R-groups and returns all possible combinations. For now documentation is available in the code via docstrings with more in-depth one being planned for the future.
Requires rdkit for core functionality and click for CLI access.
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
amethyst_rdkit-1.1.tar.gz
(8.3 kB
view hashes)
Built Distribution
Close
Hashes for amethyst_rdkit-1.1-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f01877ac0281d5978103e5bb651154515d1583e1da3ddb4dfc6008a0992d919e |
|
MD5 | 0cf966c58f4de42080f7c33bd1fd8a1a |
|
BLAKE2b-256 | e87358e907d9de9b886a1d14f2452af6a8d7c8d227c65d6c42489c64c1d76406 |