substructure-search

Here are 4 public repositories matching this topic...

asad / SMSD

SMSD — exact substructure & MCS search for chemical graphs.

java chemistry cheminformatics mcs graph-matching smarts cdk rascal substructure maven-central vf2 bron-kerbosch smsd substructure-search vf2pp rrsplit stereo-aware

Updated Apr 14, 2026
C++

BrainGnosis / pubchem-cli

Star

Best-in-class PubChem CLI for compounds, substances, assays, references, and automation.

cli golang automation bioinformatics chemistry cheminformatics pubmed drug-discovery pubchem ncbi assays pharmaceutical structure-search agentic-ai substructure-search pug-view

Updated Mar 28, 2026
Go

Query-farm / vgi-chem

Star

Cheminformatics — descriptors, fingerprints & substructure search for DuckDB (Python, RDKit)

python sql cheminformatics fingerprints drug-discovery rdkit vgi smiles inchi apache-arrow molecular-fingerprints molecular-descriptors duckdb duckdb-extension query-farm substructure-search

Updated Jun 25, 2026
Python

Use RDKit from MATLAB in minutes. Zero-config cheminformatics — automatic Python + RDKit deployment, MATLAB-native API for molecular analysis, fingerprints, and similarity search, with reproducible research on published papers.

chemistry cheminformatics reproducible-research matlab drug-discovery rdkit smiles matlab-toolbox similarity-search molecular-fingerprints molecular-descriptors python-matlab substructure-search

Updated Jun 22, 2026
MATLAB

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