A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
☆785Sep 11, 2023Updated 3 years ago
Alternatives and similar repositories for chemicalx
Users that are interested in chemicalx 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 powerful and flexible machine learning platform for drug discovery☆1,586Aug 12, 2024Updated 2 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,288Jul 13, 2025Updated last year
- Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)☆101Aug 7, 2022Updated 4 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,193Jun 10, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆549Feb 19, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Protein Graph Library☆1,193Sep 12, 2026Updated 2 weeks ago
- A general purpose recommender metrics library for fair evaluation.☆277Aug 22, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,469Sep 1, 2026Updated 3 weeks ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆753Nov 26, 2023Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆552Sep 9, 2026Updated 2 weeks ago
- Benchmarks for generative chemistry☆534Feb 11, 2024Updated 2 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆7,019Aug 20, 2026Updated last month
- Interactive molecule viewer for 2D structures☆258Dec 27, 2025Updated 9 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆75Feb 1, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 5 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆543Updated this week
- Python package for graph neural networks in chemistry and biology☆812Nov 1, 2023Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆990Jul 8, 2024Updated 2 years ago
- add-on to plotly which show molecule images on mouseover!☆265Sep 18, 2026Updated last week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- ☆10Nov 30, 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.
- ☆33Jun 17, 2021Updated 5 years ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last month
- A research library for automating experiments on Deep Graph Networks☆221Dec 16, 2025Updated 9 months ago
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 7 months ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Facilitates searching, screening, and organizing large chemical databases☆179Mar 1, 2024Updated 2 years ago
- ChEMBL database structure pipelines☆250Nov 24, 2025Updated 10 months ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Some useful RDKit functions☆240Aug 27, 2026Updated last month
- 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.
- Working with molecular structures in pandas DataFrames☆756Sep 17, 2026Updated last week
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆247Jul 15, 2022Updated 4 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- ☆377May 24, 2025Updated last year
- Open Drug Discovery Toolkit☆472Dec 13, 2022Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆864May 17, 2025Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆501Oct 27, 2024Updated last year