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Project description
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.
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To install
mollwithout CUDA support, run:pip install -U moll[cpu]
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If you have a GPU, it is recommended to install CUDA version of JAX at first. Check this repo and docs to see how to install JAX. Then run:
pip install -U moll
How to use
Check docs or see examples in notebooks/ directory in the repo.
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