Extensions of DiGress for molecular graph generation with logical constraints, focusing on Lipinski’s Rule of Five.
Python + R pipeline for batch PubChem descriptor retrieval and Lipinski/TPSA drug-likeness visualization
Drug Candidate Screener
data collection and analysis project using ChEMBL and RDKit. Includes dataset cleaning, duplicate removal, Lipinski’s Rule of Five filtering, disruptor analysis, and molecular visualization with Python.
Cheminformatics screening tool for early-stage drug discovery. Computes Lipinski's Rule of Five descriptors — molecular weight, LogP, H-bond donors and acceptors — from SMILES input via RDKit, classifying compounds by oral bioavailability potential across interactive Plotly dashboards and a py3Dmol 3D structure inspector.
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