Python wrapper for the PubChem PUG REST API.
☆514Sep 8, 2025Updated 11 months ago
Alternatives and similar repositories for PubChemPy
Users that are interested in PubChemPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python wrapper for the ChemSpider API☆119Sep 9, 2018Updated 7 years ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆137Mar 8, 2024Updated 2 years ago
- Molecule Validation and Standardization☆188Apr 16, 2020Updated 6 years ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 8 months ago
- Automatically extract chemical information from scientific documents☆364Jul 27, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- The official sources for the RDKit library☆3,571Updated this week
- Official Python client for accessing ChEMBL API☆449Mar 24, 2026Updated 5 months ago
- A curated list of Cheminformatics libraries and software.☆880Mar 15, 2024Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- Molecular Processing Made Easy.☆546May 20, 2026Updated 3 months ago
- A curated list of Python packages related to chemistry☆1,437Sep 21, 2025Updated 11 months ago
- a molecular descriptor calculator☆479Feb 7, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,442Aug 21, 2026Updated last week
- The Chemistry Development Kit☆603Aug 21, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,377Aug 18, 2026Updated last week
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆293Sep 19, 2022Updated 3 years ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 5 months ago
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- Universal cheminformatics toolkit, utilities and database search tools☆406Updated this week
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last week
- psi4+RDKit☆107May 13, 2025Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆536Aug 1, 2026Updated 3 weeks ago
- 3D molecular fingerprints☆144Feb 4, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- ChEMBL database structure pipelines☆248Nov 24, 2025Updated 9 months ago
- A tool for retrosynthetic planning☆882Apr 13, 2026Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated 2 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆752Nov 26, 2023Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- Python version of the amazing Reaction Mechanism Generator (RMG).☆530Updated this week
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,058Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,968Aug 20, 2026Updated last week
- Simple package for fast molecular similarity searches☆176Jul 16, 2026Updated last month
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Nov 29, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆300Jun 3, 2026Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago