In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
☆34Oct 15, 2020Updated 5 years ago
Alternatives and similar repositories for SolvationToolkit
Users that are interested in SolvationToolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Oct 16, 2022Updated 3 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆14Jul 28, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 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.
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Oct 12, 2025Updated 5 months ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 5 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Apr 19, 2021Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆34Jan 6, 2026Updated 3 months ago
- Quantifying the nativeness of antibody sequences using long short-term memory networks☆18Dec 17, 2021Updated 4 years ago
- Parse a SDF file and convert it to an array of objects☆12Feb 19, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Kinase-focused fragment library☆69Jan 28, 2026Updated 2 months ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- ☆13Nov 29, 2024Updated last year
- GitHub for AI4PD 2023 Workshop in Chile☆12Oct 12, 2023Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Aug 1, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆49Oct 8, 2020Updated 5 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Updated this week
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 2, 2026Updated last month
- Python script to lookup pKa values☆26Mar 31, 2026Updated last week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Δ-QML for medicinal chemistry☆109May 5, 2025Updated 11 months ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years 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.
- Protein design and variant prediction using autoregressive generative models☆24Feb 27, 2023Updated 3 years ago
- The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTA…☆15Oct 31, 2023Updated 2 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- An open set of tools for automating tasks relating to small molecules☆70Oct 27, 2021Updated 4 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 7 months ago
- Python Modeling Interface☆14Mar 31, 2026Updated last week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago