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This repository contains all the projects related to Chemical Space Analysis.

Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.

ASCEC (Annealing Simulado Con Energía Cuántica) is a Python tool developed by the QFT research group designed to automatically sample molecular configurational PES and perform screening of topological features.

hacked code to bicluster molecules using rdkit and scikitlearn

Demonstration of HF:ChemEmbed-v01's Use for Fast Molecular Similarity Search on Large Natural Product SELFIES Dataset

ML-driven platform for Glioblastoma drug recommendation using GDSC data. Features multi-model prediction (RF, XGBoost, NN, SVM, KNN), molecular similarity analysis (Tanimoto, MCS, GCN), pathway enrichment, drug interaction checking, and combination therapy optimization with interactive dashboard.

Demonstration of ChemFIE-BED's Use for Fast Molecular Similarity Search on Large Natural Product SELFIES Dataset

High-performance molecular fingerprint computation and similarity search in Rust. 100% RDKit-accurate MACCS-166, Morgan/ECFP, parallel screening.