Project description

moll

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

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

Install RDKit. The easiest way is to use pip:
```
pip install rdkit
```
Install JAX. We recommend CUDA version, check this repo and documentation to see how to install it. If you don't have a GPU, you can install CPU version:
```
pip install -U "jax[cpu]"
```
Install moll:
```
pip install moll
```

Check docs or see examples in notebooks/ directory in the repo.

These details have not been verified by PyPI

View statistics for this project via Libraries.io, or by using our public dataset on Google BigQuery

0.1.12

Feb 11, 2024

0.1.11

Dec 14, 2023

0.1.10

Nov 26, 2023

0.1.9 yanked

Nov 26, 2023

Reason this release was yanked:

test

0.1.8

Nov 19, 2023

This version

0.1.7

Nov 17, 2023

0.1.6

Nov 9, 2023

0.1.5

Oct 24, 2023

0.1.4

Oct 18, 2023

0.1.3

Sep 22, 2023

0.1.1

Sep 20, 2023

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Uploaded Nov 17, 2023 Source

Uploaded Nov 17, 2023 Python 3

Hashes for moll-0.1.7.tar.gz
Algorithm	Hash digest
SHA256	`cd239690b5a4575c68fac2d88a8236b6fafb5794b4a6b3a29a38bd0660e41444`
MD5	`e9e18edc764edf9c6de77b2c72619155`
BLAKE2b-256	`33b3ab73d52a3a0fdd5c1c916a00a6bae1d5259aaaeb34d2045f531ba2640fdb`