An implementation of the Free-Wilson SAR analysis method using the RDKit
☆63Sep 5, 2022Updated 3 years ago
Alternatives and similar repositories for Free-Wilson
Users that are interested in Free-Wilson 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 script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 2 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆48Oct 8, 2020Updated 5 years ago
- Kinase-focused fragment library☆69Jan 28, 2026Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆283Jan 25, 2026Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 7 months ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Some useful RDKit functions☆228Updated this week
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆91Sep 14, 2025Updated 7 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.
- ☆101Feb 24, 2025Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 4 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21Apr 9, 2026Updated 3 weeks ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated 11 months ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 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.
- ☆97Aug 23, 2024Updated last year
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆28Mar 16, 2023Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- 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.
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- ☆54Jan 17, 2026Updated 3 months ago
- Alchemical mutation scoring map☆10May 19, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- ☆178Apr 22, 2022Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week