fegrow
FEgrow: generate congeneric ligands for FEP by growing a template molecule.
Installation
To install this package, run one of the following:
Usage Tracking
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Description
FEgrow is an interactive workflow for building user-defined congeneric series of ligands in protein binding pockets for input to free energy calculations. Furthermore, FEgrow was extended in 2.0.0 to support Active Learning and scaling with Dask.
About
Summary
FEgrow: generate congeneric ligands for FEP by growing a template molecule.
Last Updated
Sep 30, 2025 at 14:03
License
MIT
Total Downloads
15.8K
Version Downloads
308
Supported Platforms
noarch
GitHub Repository
https://github.com/cole-group/FEgrowDocumentation
https://cole-group.github.io/FEgrow/