☆65Feb 16, 2021Updated 5 years ago
Alternatives and similar repositories for workshop
Users that are interested in workshop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- ☆90Jan 29, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 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 13 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- A Highly Opinionated List of Open Source Cheminformatics Resources☆199Nov 19, 2020Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆44Oct 13, 2025Updated last year
- 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.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- ☆14Sep 4, 2021Updated 5 years ago
- ☆27May 15, 2019Updated 7 years ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆22Jun 24, 2026Updated 4 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 8 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- RDKit related blog posts, notebooks, and data.☆159Aug 25, 2026Updated 2 months ago
- ☆101Feb 24, 2025Updated last year
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 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.
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆94May 28, 2026Updated 5 months ago
- ☆13Nov 15, 2020Updated 5 years ago
- ChEMBL database structure pipelines☆251Nov 24, 2025Updated 11 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Molecular standardisation tool☆78Aug 23, 2020Updated 6 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 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.
- ☆29Mar 16, 2023Updated 3 years ago
- A CDK-based library for generating Scaffold Trees and Scaffold Networks☆13Oct 26, 2023Updated 3 years ago
- ☆13Nov 29, 2024Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆11Apr 22, 2024Updated 2 years ago