Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Jun 5, 2026 - C++
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chemical-data
Here are 14 public repositories matching this topic...
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
python machine-learning bioinformatics chemistry cheminformatics scikit-learn chemoinformatics chemical-data chemical-toolbox
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Jun 10, 2026 - Python
PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and many more...
python machine-learning cross-platform cheminformatics protein chemical-data qsar molecular-viewer chemistry-drawing chemical-editor
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Jun 5, 2026 - Python
Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.
python chemistry cheminformatics data-extraction physical-chemistry spectral-data chemical-data gas-chromatography mass-spectra infrared-spectra molecular-properties scientific-python nist-chemistry-webbook
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May 20, 2026 - Python
Modular computation tool chain library
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Jun 10, 2026 - Fortran
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.
nist machine-learning cheminformatics thermodynamics chemical-data molecular-descriptors ionic-liquids scientific-python ilthermo
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May 16, 2026 - Python
Always hungry SDF chemical file format parser with many output formats
java cli parser database neo4j cheminformatics docker-image jar data-structures drugbank sdf cypher chemical-elements periodic-table parsers chemical-data chebi cvme sdf-files molecularentity
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Oct 16, 2025 - Java
The use of AI/ML to classify canine diseases based on chemical tests performed in the College of Vet. at the University of Saskatchewan.
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Apr 30, 2024 - Jupyter Notebook
Official implementation of the EACL Findings 2024 paper: Chem-FINESE: Validating Fine-Grained Few-shot Entity Extraction through Text Reconstruction
transformers pytorch information-extraction datasets reconstruction chemical-data few-shot few-shot-learning constrastive-learning low-resource-nlp large-language-models chemical-information-extraction
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Mar 18, 2024 - Python
FPembed - Generalized Molecular Fingerprint Embeddings
python machine-learning bioinformatics compression chemistry cheminformatics embeddings computational-chemistry chemoinformatics chemical-data chemical-tools
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May 1, 2026 - Python
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Nov 20, 2019 - Rust
Cyberpunk-inspired chemistry research archive and experimental scientific interface built with HTML, CSS, JavaScript and Cloudflare.
javascript css html laboratory science ui-design research chemistry interactive sci-fi lab cloudflare fronted chemical-data
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Jun 11, 2026 - JavaScript
The Royal Society of Chemistry (RSC) provides developer APIs through its ChemSpider platform, enabling programmatic access to one of the world's largest chemistry databases with over 88 million unique chemical compounds.
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Jun 2, 2026
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