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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. smiles-rnn-from-scratch smiles-rnn-from-scratch Public

   A minimal, from-scratch RNN/LSTM in NumPy for generating valid SMILES strings using only low-level libraries (NumPy, RDKit). It includes tokenization, manual backpropagation, and an Adam optimizer—…

   Python

6. chelombus-package chelombus-package Public

   Chelombus python package

   Python 1