Metadata-Version: 2.1
Name: moll
Version: 0.1.8
Summary: 
Author: Vsevolod Shegolev
Author-email: v@sheg.cc
Requires-Python: >=3.9,<3.12
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: loguru (>=0.7.2,<0.8.0)
Requires-Dist: tqdm (>=4.66.1,<5.0.0)
Description-Content-Type: text/markdown

# moll

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

## Installation

`moll` depends on RDKit and JAX, you need to install them manually.

1. Install RDKit. The easiest way is to use `pip`:

    ```bash
    pip install rdkit
    ```

2. Install JAX. We recommend CUDA version, check [this repo](https://github.com/google/jax) and [documentation](https://jax.readthedocs.io/en/latest/installation.html) to see how to install it. If you don't have a GPU, you can install CPU version:

    ```bash
    pip install -U "jax[cpu]"
    ```

3. Install moll:

    ```bash
    pip install 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).
