fastsolv python package, website, and paper code
☆53Aug 27, 2025Updated last year
Alternatives and similar repositories for fastsolv
Users that are interested in fastsolv are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fast Molecular Property Prediction with mordredcommunity☆61Dec 12, 2025Updated 8 months ago
- CheMeleon Descriptor-based Foundation Model☆155Jul 23, 2026Updated last month
- Framework to evaluate UMLFFs on experimental data☆16Jul 25, 2026Updated last month
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆97Jul 24, 2026Updated last month
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆128Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Community-Maintained Version of mordred☆113Updated this week
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆35Jun 29, 2026Updated 2 months ago
- ☆81Dec 15, 2025Updated 8 months ago
- HIP: Hessians with Interatomic Potentials☆41Aug 19, 2026Updated 2 weeks ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- ☆13Oct 10, 2024Updated last year
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- BitBIRCH clustering algorithm☆132Oct 21, 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.
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Simple package for fast molecular similarity searches☆176Jul 16, 2026Updated last month
- The official repository of Uni-pKa☆113Apr 1, 2025Updated last year
- Kinase-focused fragment library☆69Jun 3, 2026Updated 3 months ago
- ☆12Aug 30, 2021Updated 5 years ago
- ☆15Jul 21, 2026Updated last month
- Community-contributed extensions to the Chemprop machine learning package☆21May 12, 2026Updated 3 months ago
- ☆21Jul 10, 2026Updated last month
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A Python package for processing molecules with RDKit in scikit-learn☆230Jul 14, 2026Updated last month
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆58Aug 31, 2026Updated last week
- Converts clipboard content to smiles and much more☆66Jun 6, 2024Updated 2 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆56Jun 30, 2026Updated 2 months ago
- ☆119Apr 24, 2026Updated 4 months ago
- ☆14Jul 7, 2025Updated last year
- Machine Learning model for molecular micro-pKa prediction☆53Sep 28, 2024Updated last year
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 11 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.
- ☆22Apr 7, 2023Updated 3 years ago
- Ligand-Protein Interaction Mapping☆90Aug 6, 2026Updated last month
- ☆20Jan 31, 2021Updated 5 years ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Aug 27, 2026Updated last week
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 11 months ago
- Bayesian Optimization and Design of Experiments☆501Updated this week