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bacpop / sketchlib.rust

Rust reimplementation of pp-sketchlib
Apache License 2.0
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sketchlib.rust

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Description

This is a reimplementation of pp-sketchlib in the rust language.

Enabling PDB->3Di

conda doesn't work, so make sure it is deactivated

export PYO3_PYTHON=python3
python3 -m venv 3di_venv
source 3di_venv/bin/activate
python3 -m pip install numpy biopython mini3di
cargo run -F 3di
export PYTHONPATH=${PYTHONPATH}:$(realpath ./)/3di_venv/lib/python3.12/site-packages