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Reason this release was yanked:
test
Project description
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.
-
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
How to use
Check docs or see examples in notebooks/
directory in the repo.
Project details
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