rowansci / egret-publicLinks
☆63Updated last week
Alternatives and similar repositories for egret-public
Users that are interested in egret-public are comparing it to the libraries listed below
Sorting:
- ☆54Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆95Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Molecular Library Toolbox☆58Updated last week
- The official repository of Uni-pKa☆60Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- ☆68Updated 11 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆47Updated 3 weeks ago
- Mordred port in cpp☆49Updated 3 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆51Updated 3 weeks ago
- mdml: Deep Learning for Molecular Simulations☆38Updated 2 weeks ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆43Updated last week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆45Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 7 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- ☆24Updated last week
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 2 months ago
- ☆27Updated last year
- ☆35Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- A graph-based workflow manager for computational chemistry pipelines☆52Updated 2 months ago
- A Python toolbox to work with molecular similarity☆40Updated 9 months ago
- ☆62Updated last week
- ☆65Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 4 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆61Updated 2 weeks ago