Automated 2D visualizations of chemical spaces
Project description
LazyChemVis
Automated 2D visualizations of chemical spaces.
This package allows for visualizing chemical spaces using a fit-transform logic. TO-DO
Installation
To get started, create a Conda environment:
conda create -n lazychemvis python=3.12
conda activate lazychemvis
Then install the package using pip:
pip install git+https://github.com/ersilia-os/lazy-chemvis.git
Usage
Fit projections for a given chemical space
TO-DO
lazychemvis_fit --lib_input smiles_10k.csv --dir_path my_output
About the Ersilia Open Source Initiative
The Ersilia Open Source Initiative is a tech-nonprofit organization fueling sustainable research in the Global South. Ersilia's main asset is the Ersilia Model Hub, an open-source repository of AI/ML models for antimicrobial drug discovery.
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