The Chemical Data Processing Toolkit
☆128Oct 30, 2026Updated this week
Alternatives and similar repositories for CDPKit
Users that are interested in CDPKit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- ☆102Aug 23, 2024Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆56Sep 28, 2024Updated 2 years ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 6 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆91Sep 2, 2025Updated last year
- ☆40Feb 20, 2026Updated 8 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆196Oct 23, 2026Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated this week
- CReM: chemically reasonable mutations framework☆288Sep 23, 2026Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆230Updated this week
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- LillyMol Public Code☆142Aug 28, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- ☆18Apr 17, 2025Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆97Sep 11, 2026Updated last month
- ☆13Nov 26, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Oct 26, 2026Updated last week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆87Updated this week
- 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.
- Thompson Sampling☆82May 7, 2025Updated last year
- Open source Java-based chemistry library☆138Updated this week
- Official repository for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Scie…☆103Jul 15, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 4 years ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- Schrödinger Sketcher☆43Updated this week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆98Mar 31, 2026Updated 7 months ago
- ☆18Jul 7, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Refined and extended version of ChemTS☆125Jul 30, 2026Updated 3 months ago
- ☆58Jan 15, 2026Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆88Updated this week
- Dynamic pharmacophore modeling of molecular interactions☆44Apr 26, 2024Updated 2 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆79Jul 1, 2026Updated 4 months ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- A Python package for calculating molecular features☆239Sep 2, 2026Updated 2 months ago