TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
☆1,021May 29, 2026Updated 2 weeks ago
Alternatives and similar repositories for teachopencadd
Users that are interested in teachopencadd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- Practical Cheminformatics Tutorials☆1,267May 2, 2026Updated last month
- A Python library for structural cheminformatics☆109Nov 18, 2025Updated 6 months ago
- A curated list of Cheminformatics libraries and software.☆869Mar 15, 2024Updated 2 years ago
- Some useful RDKit functions☆235Jun 1, 2026Updated 2 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated last week
- Molecular Processing Made Easy.☆538May 20, 2026Updated 3 weeks ago
- A deep learning framework for molecular docking☆936Feb 26, 2026Updated 3 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated last month
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆278Oct 30, 2023Updated 2 years ago
- RDKit related blog posts, notebooks, and data.☆155Jan 24, 2026Updated 4 months ago
- CReM: chemically reasonable mutations framework☆274Mar 17, 2026Updated 2 months ago
- Open Drug Discovery Toolkit☆464Dec 13, 2022Updated 3 years ago
- Cloud-based molecular simulations for everyone☆492Jan 20, 2026Updated 4 months ago
- 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.
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆689Oct 30, 2025Updated 7 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- ChEMBL database structure pipelines☆243Nov 24, 2025Updated 6 months ago
- ☆38Feb 14, 2022Updated 4 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated last week
- A Highly Opinionated List of Open Source Cheminformatics Resources☆198Nov 19, 2020Updated 5 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆224Mar 4, 2026Updated 3 months ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 5 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A tool for retrosynthetic planning☆848Apr 13, 2026Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆240Apr 21, 2026Updated last month
- The official sources for the RDKit library☆3,464Jun 8, 2026Updated last week
- ☆374May 24, 2025Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆178Mar 26, 2026Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,386May 30, 2026Updated 2 weeks ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆180Dec 7, 2024Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆222Jun 1, 2026Updated 2 weeks ago
- Interface for AutoDock, molecule parameterization☆371Updated this week
- 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.
- MoleculeKit: Your favorite molecule manipulation kit☆237Jun 8, 2026Updated last week
- Simple RDKit molecule editor GUI using PySide☆177May 3, 2026Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆197Jan 27, 2022Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- The Open Free Energy toolkit☆301Updated this week
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,793Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆203Nov 2, 2025Updated 7 months ago