Python wrapper for the PubChem PUG REST API.
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Sep 8, 2025 - Python
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pubchem
Here are 106 public repositories matching this topic...
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
competition deep-learning molecular-structures pytorch transformer samsung pubchem molecular dacon pytorch-lightning wandb deberta molecular-property-prediction pubchemqc
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Nov 12, 2021 - Python
⚗️ An all-in-one solution for chemical property retrieval from PubChem.
python cli caching sql chemistry cheminformatics data-validation rest-api api-client pandas cas drug-discovery pubchem dataframe batch-processing smiles iupac molecular-descriptors molecular-weight compound-search
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Sep 4, 2026 - Python
Python library and command-line tool for extracting compounds from scientific literature. Written in Python.
python natural-language-processing named-entity-recognition pdf-files pubchem chemspider ner extract-entities chemical-entities ocsr
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Jun 1, 2020 - Python
A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 million chemical compounds with extensive molecular properties, bioassay data, and chemical informatics tools.
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Dec 21, 2025 - JavaScript
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
cheminformatics random-forest molecule target weight pubchem chemoinformatics target-predictions target-prediction
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Jul 19, 2019 - Python
A convenient wrapper around PubChem PUG REST API that allows to search for many compound properties available at PubChem with ease
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Nov 30, 2017 - Python
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
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Nov 23, 2024 - Julia
Open-source Android chemistry app for compound search, 2D and 3D structures, GHS safety data, saved records, and practical chemistry tools.
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Aug 15, 2026 - Kotlin
NXOntology data: making ontologies accessible as simple JSON files
python taxonomies graphs networkx obo networks pubchem ontologies hierarchies network-biology nxontology
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Jun 1, 2025 - Jupyter Notebook
Rust data structures and client for the PubChem REST API
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Mar 20, 2023 - Rust
Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.
bioinformatics chemistry cheminformatics mcp scientific-computing pubchem llm-tools mcp-server cyanheads
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Aug 21, 2026 - TypeScript
Open-source framework for computational formulation science from ingredient validation to autonomous mixture optimization. The missing infrastructure layer between single-molecule tools (RDKit) and real-world formulation.
python benchmark machine-learning chemistry cheminformatics open-science scientific-computing rdkit pubchem cosmetics food-science formulation autonomous-research ai-for-science pharmaceutical-science mixture-science cosmetic-chemistry formulation-science drug-formulation
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Jun 22, 2026 - Python
This is a project that scrapes PubChem data for GHS hazard codes given CAS numbers
os requests cas tkinter scrape pubchem regular-expressions dataframe ncbi chemicals beautifulsoup4 pandas-python ghs hazards
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Nov 7, 2021 - Jupyter Notebook
Tool for finding similar chemical compounds based on their smiles representation
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Nov 16, 2025 - Python
NCBI PubChem to BEL
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May 1, 2019 - Python
A PubChemPy-inspired PUG REST client with throttle-aware retry, caching, BioAssay/gene/protein/Tox21 data, live cross-references into ChEMBL, BindingDB and the PDB, and a local parquet mirror for bulk CID lookups.
gene toxicology cheminformatics pdb protein drug-discovery pubchem bioassay tox21 pug-rest identifier-resolution
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Sep 4, 2026 - Python
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