Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
☆1,272Jul 13, 2025Updated last year
Alternatives and similar repositories for TDC
Users that are interested in TDC 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 Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,176Jun 10, 2024Updated 2 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,585Aug 12, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,435Aug 4, 2026Updated last week
- Python package for graph neural networks in chemistry and biology☆809Nov 1, 2023Updated 2 years ago
- Protein Graph Library☆1,189Updated this week
- 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.
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,939Updated this week
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)☆783Sep 11, 2023Updated 2 years ago
- ☆233May 23, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- Benchmarks for generative chemistry☆528Feb 11, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years 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.
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆546May 20, 2026Updated 2 months ago
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated 11 months ago
- ☆377May 24, 2025Updated last year
- ☆99Dec 19, 2022Updated 3 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆241Jul 15, 2022Updated 4 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆442Jun 28, 2022Updated 4 years ago
- A deep learning framework for molecular docking☆962Jun 29, 2026Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- 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.
- Official Repository for the Uni-Mol Series Methods☆1,145May 29, 2025Updated last year
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 4 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆755Nov 26, 2023Updated 2 years ago
- The official sources for the RDKit library☆3,553Updated this week
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated 11 months ago
- CReM: chemically reasonable mutations framework☆280Updated this week
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆500Oct 27, 2024Updated last year
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 7 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years 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.
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,566May 2, 2025Updated last year
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,049Jul 23, 2026Updated 3 weeks ago
- Practical Cheminformatics Tutorials☆1,293May 2, 2026Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆394Apr 17, 2024Updated 2 years ago