Python wrapper for the PubChem PUG REST API.
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Aug 4, 2025 - Python
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pubchem
Here are 47 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
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
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
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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Jun 29, 2025 - JavaScript
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
NCBI PubChem to BEL
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May 1, 2019 - Python
Tool for finding similar chemical compounds based on their smiles representation
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Dec 8, 2022 - 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
Module of the DrugDesign project responsible for loading and pre-processing data from ChEMBL and PubChem, necessary for further modeling and analysis in drug development
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Jun 21, 2025 - Python
Light-weight browser extension to copy random molecule data from trusted sources that can be used by scientists and enthusiasts alike.
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Apr 6, 2024 - Svelte
Empowering Drug Research with AI and Collaboration
javascript typescript ai nextjs neon chartjs postgresql nvidia rdkit pubchem resend prisma tailwind tailwindcss
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Sep 8, 2024 - TypeScript
moleXa is a web application that makes it easy to explore and visualize molecules in 3D
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Jul 7, 2025 - TypeScript
A collection of Alfred workflows
macos alfred alfred-workflow fritzbox smart-home pubchem simpsons devonagent pubchem-database molar-mass
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Dec 1, 2024 - Shell
Identifying Drugs similar to prednisone for the treatment of Autoimmune Pancreatitis. Tools such as RDKit, KNIME are used, Datasets are extracted for reference and analysis from PubChem. The goal of this project to explore potential drug alternatives using computational tools like KNIME.
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Apr 16, 2025
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