ChEMBL Similarity Search
☆19Nov 28, 2020Updated 5 years ago
Alternatives and similar repositories for chembl_sim
Users that are interested in chembl_sim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- Target prediction☆14May 8, 2020Updated 5 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆10Dec 4, 2021Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆21Sep 20, 2025Updated 7 months ago
- ☆27Sep 1, 2021Updated 4 years ago
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- 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.
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- Practical Cheminformatics Blog Posts☆72Feb 10, 2026Updated 2 months ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 7 months ago
- Some useful RDKit functions☆228Updated this week
- ☆13Jul 11, 2017Updated 8 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆66Feb 16, 2021Updated 5 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆38Oct 13, 2025Updated 6 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- ☆12Oct 21, 2018Updated 7 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.
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆26Dec 4, 2019Updated 6 years ago