A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
☆779Sep 11, 2023Updated 2 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☆1,576Aug 12, 2024Updated last year
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,248Jul 13, 2025Updated 10 months ago
- Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)☆99Aug 7, 2022Updated 3 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,158Jun 10, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆544Feb 19, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Protein Graph Library☆1,172Updated this week
- A general purpose recommender metrics library for fair evaluation.☆277Aug 22, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,371Apr 24, 2026Updated last month
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆534May 20, 2026Updated last week
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆744Nov 26, 2023Updated 2 years ago
- Benchmarks for generative chemistry☆521Feb 11, 2024Updated 2 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,761Mar 2, 2026Updated 2 months ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 5 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆499May 19, 2026Updated last week
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆73Feb 1, 2024Updated 2 years ago
- Python package for graph neural networks in chemistry and biology☆803Nov 1, 2023Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆970Jul 8, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- ☆10Nov 30, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆34Jun 17, 2021Updated 4 years ago
- A research library for automating experiments on Deep Graph Networks☆222Dec 16, 2025Updated 5 months ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 3 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆237Mar 10, 2023Updated 3 years ago
- Working with molecular structures in pandas DataFrames☆751Aug 1, 2024Updated last year
- Facilitates searching, screening, and organizing large chemical databases☆176Mar 1, 2024Updated 2 years ago
- ChEMBL database structure pipelines☆241Nov 24, 2025Updated 6 months ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆373May 24, 2025Updated last year
- ATOM3D: tasks on molecules in three dimensions☆320Mar 2, 2023Updated 3 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆233Jul 15, 2022Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆845May 17, 2025Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆494Oct 27, 2024Updated last year