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.
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 details)
Built Distribution
File details
Details for the file amethyst_rdkit-1.1.tar.gz.
File metadata
- Download URL: amethyst_rdkit-1.1.tar.gz
- Upload date:
- Size: 8.3 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: poetry/1.8.3 CPython/3.11.9 Windows/10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 7f371c4d429998af3b22c3e78adefc2ce235ff42c790d83af7ef1575eb227c06 |
|
| MD5 | a945272504119b7e7f08fc10d6c753e2 |
|
| BLAKE2b-256 | 1240a368a7464b08f4b46e7d67bafc1111042ea100e4676c5a4b317e2f9d484c |
File details
Details for the file amethyst_rdkit-1.1-py3-none-any.whl.
File metadata
- Download URL: amethyst_rdkit-1.1-py3-none-any.whl
- Upload date:
- Size: 10.4 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: poetry/1.8.3 CPython/3.11.9 Windows/10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | f01877ac0281d5978103e5bb651154515d1583e1da3ddb4dfc6008a0992d919e |
|
| MD5 | 0cf966c58f4de42080f7c33bd1fd8a1a |
|
| BLAKE2b-256 | e87358e907d9de9b886a1d14f2452af6a8d7c8d227c65d6c42489c64c1d76406 |
