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https://github.com/cole-group/fegrow-linker

An Open-Source Molecular Builder and Free Energy Preparation Workflow

https://github.com/cole-group/fegrow-linker

Science Score: 23.0%

This score indicates how likely this project is to be science-related based on various indicators:

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    CITATION.cff file
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    codemeta.json file
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    .zenodo.json file
  • ✓
    DOI references
    Found 2 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: nature.com
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    Academic email domains
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    Institutional organization owner
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    JOSS paper metadata
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    Scientific vocabulary similarity
    Low similarity (5.7%) to scientific vocabulary
Last synced: 10 months ago · JSON representation

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An Open-Source Molecular Builder and Free Energy Preparation Workflow

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Fork of cole-group/FEgrow
Created over 3 years ago · Last pushed over 3 years ago

https://github.com/cole-group/FEgrow-linker/blob/master/ 

# FEgrow
An interactive workflow for building user-defined congeneric series of ligands in protein binding pockets for input to free energy calculations.

![CI](https://github.com/cole-group/FEgrow/actions/workflows/CI.yml/badge.svg)


Bieniek, M.K., Cree, B., Pirie, R. et al. An open-source molecular builder and free energy preparation workflow. Commun Chem 5, 136 (2022). [https://doi.org/10.1038/s42004-022-00754-9](https://www.nature.com/articles/s42004-022-00754-9)

### Further Information

Please see [cole-group.github.io/fegrow](https://cole-group.github.io/FEgrow) for full installation instructions, documentation and acknowledgements.

And see the [tutorial](https://github.com/cole-group/FEgrow/tree/master/notebooks) to get started.

Owner

  • Name: cole-group
  • Login: cole-group
  • Kind: organization

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