Solvation Structure and Thermodynamic Mapping
☆42Dec 17, 2025Updated 6 months ago
Alternatives and similar repositories for SSTMap
Users that are interested in SSTMap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆79Jun 19, 2026Updated last week
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆37Sep 16, 2025Updated 9 months ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 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.
- ☆11May 12, 2026Updated last month
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- The public versio☆103Jun 26, 2023Updated 3 years ago
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Feb 25, 2026Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 2 months ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 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.
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Na…☆15Aug 28, 2025Updated 10 months ago
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆395Jun 18, 2026Updated last week
- ☆23May 8, 2026Updated last month
- ☆88Jul 19, 2023Updated 2 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.
- Dynamic pharmacophore modeling of molecular interactions☆44Apr 26, 2024Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 11, 2026Updated 2 weeks ago
- ☆77Aug 3, 2023Updated 2 years ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Jun 19, 2026Updated last week
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Command line interface for MDAnalysis☆23Jun 2, 2026Updated 3 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- 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.
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 3 months ago
- the simple alchemistry library☆241Jun 1, 2026Updated 3 weeks ago
- OpenFF NAGL☆21Jun 22, 2026Updated last week
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- A package for calling DEL selections and running data analysis on the results☆16May 8, 2026Updated last month
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆93Sep 2, 2025Updated 9 months ago
- ErtlFunctionalGroupsFinder for CDK☆19Dec 18, 2023Updated 2 years ago