GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
☆48Jun 2, 2025Updated 9 months ago
Alternatives and similar repositories for Solubility-Prediction-with-Graph-Neural-Networks
Users that are interested in Solubility-Prediction-with-Graph-Neural-Networks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Sep 6, 2018Updated 7 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- Course project for CS410. Drug Molecular Toxicity Prediction with GCN + Cloud ML Infra.☆10Apr 6, 2021Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆16Mar 8, 2024Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- 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.
- ☆13Jun 7, 2024Updated last year
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 3 years ago
- Sequence-based protein solubility predictor☆11Apr 1, 2020Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- The graph-convolutional neural network for pka prediction☆94Jan 11, 2024Updated 2 years ago
- ☆15Jun 21, 2022Updated 3 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.☆29Apr 18, 2020Updated 5 years ago
- Few-shot machine learning for low-data drug discovery.☆19Jun 24, 2022Updated 3 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆76Sep 19, 2022Updated 3 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Implementation of graph convolutional networks to predict chromatographic retention times.☆15Sep 7, 2021Updated 4 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 4 months ago
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 7 months ago