lipinski-rule

Here are 2 public repositories matching this topic...

emmamenegh / DiGress-logical-guidance

Extensions of DiGress for molecular graph generation with logical constraints, focusing on Lipinski’s Rule of Five.

drug-discovery graph-generation generative-models diffusion-models logical-constraints graph-transformer molecular-generation cardinality-constraints classifier-guidance lipinski-rule probabilistic-symbolic

Updated Oct 19, 2025
Python

mike3119 / https-github.com-mike3119-my-project

Star

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 numpy seaborn drug-discovery matplotlib rdkit chembl data-cleaning-and-preprocessing 01-bioinformatics lipinski-rule

Updated Sep 9, 2025
Jupyter Notebook

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