Contents

FEgrow - An Open-Source Molecular Builder and Free Energy Preparation Workflow

• FEgrow
• Installation
  • Linux / MacOS
  • Windows
• Tutorial
  • FEgrow: An Open-Source Molecular Builder and Free Energy Preparation Workflow
    • Overview
  • Prepare the ligand template
  • Optional: insert a linker
  • Select RGroups for your template
  • Build a congeneric series
• API
  • RMol
    • RMol
      • RMol.df()
      • RMol.generate_conformers()
      • RMol.gnina()
      • RMol.optimise_in_receptor()
      • RMol.remove_clashing_confs()
      • RMol.rep2D()
      • RMol.rep3D()
      • RMol.set_gnina()
      • RMol.sort_conformers()
      • RMol.to_file()
      • RMol.toxicity()
  • RList
    • RList
      • RList.discard_missing()
      • RList.optimise_in_receptor()
  • RGroups
    • RGroups
  • functions
    • fix_receptor()
    • build_molecules()
• Acknowledgments
• License

version 1.2.0

• [Feature] Linkers with a library

version 1.1.0

• Fix: [RP] ExactMolWt used in the lipinski Ro5 is for mass spec/crystallography for specific isotopes. Moving on to the more appropriate MolWt.

version 1.0.2

• adjusting the files for the conda-release

version 1.0.1

• Fix+Feature: optimise_in_receptor function now takes platform_name argument allowing to use cuda or cpu for non-ani or ani optimisation.

• Fix: embedding openmm-ml into fegrow in order to create a conda package

version 1.0.0

• Initial release