Metadata-Version: 2.1
Name: moll
Version: 0.1.11
Summary: 
Home-page: https://github.com/vsheg/moll
License: LGPL-2.1-or-later
Keywords: chemistry,cheminformatics,chemoinformatics
Author: Vsevolod Shegolev
Author-email: v@sheg.cc
Requires-Python: >=3.10,<3.13
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: GPU :: NVIDIA CUDA
Classifier: License :: OSI Approved
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Provides-Extra: cpu
Requires-Dist: atpublic (>=4.0,<5.0)
Requires-Dist: datamol (>=0.12.2,<0.13.0)
Requires-Dist: jax[cpu] (>=0.4.20,<0.5.0) ; extra == "cpu"
Requires-Dist: loguru (>=0.7.2,<0.8.0)
Requires-Dist: rdkit (>=2023.3.1,<2024.0.0)
Project-URL: Documentation, https://vsheg.github.io/moll/
Project-URL: Repository, https://github.com/vsheg/moll
Description-Content-Type: text/markdown

# moll

`moll` is a computational chemistry tool that is currently under development.

## Installation

`moll` depends on JAX, you can install it with CUDA support or without it.

- To install `moll` without CUDA support, run:

    ```bash
    pip install -U moll[cpu]
    ```

- If you have a GPU, it is recommended to install CUDA version of JAX at first. Check [this repo](https://github.com/google/jax) and [docs](https://jax.readthedocs.io/en/latest/installation.html) to see how to install JAX. Then run:

    ```bash
    pip install -U moll
    ```

## How to use

Check [docs](https://vsheg.github.io/moll/) or see examples in `notebooks/` directory in the [repo](https://github.com/vsheg/moll).
