Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
☆41Jul 6, 2021Updated 4 years ago
Alternatives and similar repositories for SolTranNet
Users that are interested in SolTranNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 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.
- Target prediction☆14May 8, 2020Updated 5 years ago
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 11 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated last week
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- ☆54Jan 17, 2026Updated 2 months ago
- ☆77Aug 3, 2023Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆48Jun 2, 2025Updated 10 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.
- The graph-convolutional neural network for pka prediction☆95Jan 11, 2024Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Sep 6, 2018Updated 7 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 8 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 8 months ago
- Accurate prediction of protein pKa with representation learning☆46Feb 15, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆122May 1, 2023Updated 2 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆27Oct 30, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Kinase-focused fragment library☆68Jan 28, 2026Updated 2 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆18Aug 5, 2023Updated 2 years ago