This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
☆63Mar 2, 2026Updated this week
Alternatives and similar repositories for cheminformatics-microservice
Users that are interested in cheminformatics-microservice are comparing it to the libraries listed below
Sorting:
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆84Feb 9, 2026Updated 3 weeks ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- MCP server that enables language models to interact with RDKit through natural language☆31Feb 9, 2026Updated 3 weeks ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18May 3, 2021Updated 4 years ago
- ☆13Nov 10, 2022Updated 3 years ago
- ☆54Jan 17, 2026Updated last month
- MOlecule fRagmenTAtion fRamework☆27Feb 20, 2026Updated last week
- Molecular Annotation and Recognition for Curating Unravelled Structures☆22Jan 15, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- ChemPile project☆19Jul 31, 2025Updated 7 months ago
- ⚗️ An all-in-one solution for chemical property retrieval from PubChem.☆29Dec 19, 2025Updated 2 months ago
- ☆28Mar 16, 2023Updated 2 years ago
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago
- ☆27Sep 1, 2021Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Apr 22, 2021Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- ChemDataExtractor Version 2.0☆190Mar 20, 2025Updated 11 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆48Updated this week
- Cross-model Retrieval between 13C NMR Spectrum and Structure☆20Sep 18, 2021Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆109Jan 27, 2026Updated last month
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- ☆53Sep 19, 2025Updated 5 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆71Jan 22, 2026Updated last month
- Agentic framework for computational chemistry and materials science workflows☆66Feb 19, 2026Updated last week
- Molecule Validation and Standardization☆182Apr 16, 2020Updated 5 years ago
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- Web Molecular Toolkit: cheminformatics functionality in TypeScript☆37Feb 4, 2026Updated 3 weeks ago
- ☆36Nov 26, 2025Updated 3 months ago