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1. SPQR SPQR Public

   SPQR (Streaming Product QuantIzation for moleculaR data): Streaming Product Quantization (PQ) for large-scale clustering of molecular data (or other high-dimensional data) to form approximate clust…

   Python 1

2. Chelombus Chelombus Public

   Process a molecular dataset to compute fingerprints, reduce dimensionality using PCA, and output 3D coordinates along with SMILES strings and any available features.

   HTML 1 1

3. qligfep qligfep Public

   Forked from qusers/qligfep

   Fork to work existing folder issue and other stuff

   Python 1 1

4. isostericGP isostericGP Public

   Goal of this repository is designing a bioisosterically aware Kernel for Gaussian Process.

   Jupyter Notebook 1

5. Machine-Learning-From-Scratch Machine-Learning-From-Scratch Public

   Jupyter Notebook 1

6. boltz boltz Public

   Forked from jwohlwend/boltz

   Fork from Boltz-1 to work on the test suite and new features

   Python 1