rowansci / egret-publicLinks
☆67Updated last month
Alternatives and similar repositories for egret-public
Users that are interested in egret-public are comparing it to the libraries listed below
Sorting:
- ☆61Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆53Updated 6 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated last week
- STORMM: Structure and TOpology Replica Molecular Mechanics☆73Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆100Updated last week
- ☆37Updated 10 months ago
- Sire Molecular Simulations Framework☆59Updated last week
- The official repository of Uni-pKa☆63Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- ☆67Updated last month
- A fragment-based molecular assembly toolkit☆38Updated this week
- MDANCE is a flexible n-ary clustering package for all applications.☆68Updated this week
- Calculation of interatomic interactions in molecular structures☆100Updated 10 months ago
- ☆68Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago
- Molecular Library Toolbox☆58Updated last month
- A python module to plot secondary structure schemes☆25Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 2 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆48Updated last month
- A graph-based workflow manager for computational chemistry pipelines☆54Updated 3 months ago
- mdml: Deep Learning for Molecular Simulations☆43Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆54Updated 2 months ago
- ☆54Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Adding hydrogens to molecular models☆45Updated 8 months ago
- ☆65Updated last year
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆56Updated 2 weeks ago
- ☆29Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago