OpenEye Classic Floes Documentation

Documentation for Classic Floes provided by OpenEye. These Floes replicate behavior and functionality of OpenEye applications.

Contents:

• Tutorials
  • BROOD Floe Tutorial
  • CHOMP Floe Tutorial
  • Spruce Prep Tutorial
  • Gameplan Tutorial
  • Filtering Docking Hits by Interactions Tutorial
• How To Guides
  • How to Guides for Spruce Floes
• Frequently Asked Questions
  • Frequently Asked Questions for Spruce Floes
• OpenEye Classic Floes - Documentation
  • Assign Partial Charges
  • BROOD - 3D Fragment Replacement
  • BROOD - DB File to Collection
  • BROOD - Query Builder
  • CHOMP - Generate BROOD Fragment Database
  • Calculate Atropisomerism
  • Calculate Dipole Moment
  • EON - Shape Alignment and Electrostatic Similarity Scoring
  • Filter Docking Hits by Interactions
  • Fingerprint Search - Small Scale 2D Similarity
  • FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKI
  • FreeForm - Bound Ligand Configurational Free Energies with SZYBKI
  • FreeForm - Ligand Solvation Energies with SZYBKI
  • GamePlan - Ligand Design with Water Analysis using SZMAP
  • OEDocking - Dock into an Active Site for Virtual Screening
  • OMEGA - 3D Conformer Ensemble Generation
  • OMEGA - Conformer Generation for Macrocycles
  • OMEGA - Generate a Single 3D Conformer
  • POSIT - Ligand Guided Small Molecule Posing
  • ROCS - Shape Based Alignment for Virtual Screening
  • ROCS Query Model Builder
  • ROCS, FastROCS - Import Shape Query to Record
  • Receptor In DU
  • SPRUCE - Import Prepared PDB Files
  • SPRUCE - OEDesignUnit Format Type Updater
  • SPRUCE - Protein Preparation
  • SZYBKI - Ligand Minimization in a Flexible Active Site
  • SZYBKI - Ligand Minimization in a Rigid Active Site
  • SZYBKI - Single point MMPBSA
  • SZYBKI - Small Molecule Hydrogen-Only Minimization
  • SZYBKI - Small Molecule Minimization
  • Substructure Search - Small Scale Substructure Matching
• Release Notes
  • v0.13.1 February 2024
  • v0.12.1 September 2023
  • v0.12.0 July 2023
  • v0.11.2 December 2022
  • v0.10.1 September 2022
  • v0.10.0 July 2022
  • v0.9.0 December 2021
  • v0.8.3 June 2021
  • v0.7.1 November 2020
  • v0.6.2 August 2020
  • v0.6.1 August 2020
  • v0.5.2 April 2020
  • v0.4.0 November 2019
  • v0.3.6 September 2019
  • v0.3.3 July 2019
  • v0.3.1 June 2019
  • v0.2.5 March 2019
  • v0.2.2 September 2018