Public package repository for the Datagrok.ai platform
☆74Oct 7, 2026Updated this week
Alternatives and similar repositories for public
Users that are interested in public are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Datagrok repository for ADMET property evaluation☆39Sep 8, 2026Updated last month
- Chemical compound registration system: lightweight, flexible, hackable☆16Mar 11, 2026Updated 7 months ago
- Create macromolecular images☆33Apr 7, 2025Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- JavaScript port of OpenChemLib☆93Oct 5, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 6 months ago
- An experimental project to recompile native chemoinformatics libs into JavaScript.☆19Sep 24, 2025Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Jul 23, 2024Updated 2 years ago
- Dart wrapper for ag-grid☆10Jan 2, 2018Updated 8 years ago
- ☆18Jul 7, 2024Updated 2 years ago
- The IUCr CIF core dictionary☆24Oct 1, 2026Updated last week
- MD pharmacophores and virtual screening☆35Dec 15, 2023Updated 2 years ago
- Converts CDX and CDXML from and to CML☆12Apr 14, 2026Updated 5 months ago
- LillyMol Public Code☆18Oct 6, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Common Chemical Libraries☆15Oct 3, 2026Updated last week
- The PostgreSQL image, just extended with the RDKit cartridge☆19Jul 18, 2024Updated 2 years ago
- PLS regression algorithm☆11Jun 7, 2026Updated 4 months ago
- A bookmark manager written in the AngularDart web framework.☆16Apr 23, 2019Updated 7 years ago
- ☆37Nov 26, 2025Updated 10 months ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- substructure search in large combinatorial spaces using openchemlib☆23Sep 28, 2026Updated 2 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 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.
- BinaryCIF is a data format for storing text based CIF files using a more efficient binary encoding.☆33Oct 14, 2024Updated last year
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 5 months ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Sep 11, 2025Updated last year
- A parser and editor for SHELXL files.☆15Sep 29, 2026Updated 2 weeks ago
- Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files☆26Jul 15, 2021Updated 5 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 2 years ago
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆18Dec 7, 2023Updated 2 years ago
- ECCE, the Extensible Computational Chemistry Environment: build molecules, set up and run NWChem, Gaussian, ORCA and MOPAC calculations o…☆11Updated this week
- 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.
- ☆27Aug 12, 2025Updated last year
- ☆29Jul 28, 2023Updated 3 years ago
- ☆12Jul 5, 2024Updated 2 years ago
- This repository contains modules to extend reordering rules (available on warehouses locations) functionalities.☆18Oct 6, 2026Updated last week
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- Sample pytorch implementation of Covariant Compositional Networks☆13Feb 17, 2018Updated 8 years ago
- MCP server that enables language models to interact with RDKit through natural language☆42May 4, 2026Updated 5 months ago