The RDKit nodes for the KNIME Analytics Platform
☆27Nov 6, 2025Updated 11 months ago
Alternatives and similar repositories for knime-rdkit
Users that are interested in knime-rdkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10May 31, 2021Updated 5 years ago
- SMILES Depiction Generator☆71Sep 3, 2026Updated last month
- The PostgreSQL image, just extended with the RDKit cartridge☆19Jul 18, 2024Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Rust wrapper for the RDKit using CFFI☆16Jul 17, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A tool for the perception of chemical bonds via machine learning☆10Nov 15, 2025Updated 11 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Pharmacokinetic property prediction with QSAR modeling☆10Feb 1, 2025Updated last year
- Lucene Chemical Index based on RDKit functionality.☆15Aug 26, 2016Updated 10 years ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Oct 20, 2026Updated last week
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- BEER - Biophysical Evaluation Engine for Residues☆13Jun 16, 2026Updated 4 months ago
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆17Jan 6, 2026Updated 9 months ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months 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.
- Wrapper to access InChI from Java☆13Jul 26, 2026Updated 3 months ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆24Apr 14, 2020Updated 6 years ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 4 years ago
- Facile exploration and assessment of chemical tautomer space.☆13Aug 20, 2025Updated last year
- ErtlFunctionalGroupsFinder for CDK☆20Dec 18, 2023Updated 2 years ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 2 months ago
- ExplainBind: Explainable Physicochemical Determinants of Protein–Ligand Binding via Non-Covalent Interactions☆14Mar 6, 2026Updated 7 months ago
- ☆14Dec 18, 2019Updated 6 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.
- React components integrating OpenChemLib☆15Jul 10, 2026Updated 3 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- ☆39May 31, 2021Updated 5 years ago
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- A cheminformatics extension for the SQLAlchemy database toolkit.☆41Sep 11, 2025Updated last year
- The Chemical Data Processing Toolkit☆128Updated this week
- Environment for developing substructure-aware protein models☆16Mar 26, 2026Updated 7 months ago
- ☆10Jul 30, 2025Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- MCP server that enables language models to interact with RDKit through natural language☆46May 4, 2026Updated 5 months ago
- RISC-V RV32I CPU written in verilog☆10Jul 11, 2020Updated 6 years ago
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 3 months ago
- Community-contributed extensions to the Chemprop machine learning package☆22Oct 13, 2026Updated 2 weeks ago
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆211Apr 23, 2026Updated 6 months ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆17Sep 14, 2018Updated 8 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆120Aug 13, 2025Updated last year