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Surflex

About

Surflex is a suite of tools for molecular docking, conformer generation, and 3D similarity. Simmate's surflex app wraps these tools with workflows for:

  • conformer generation (e.g. conformer-generation.surflex.full-gen)
  • docking (e.g. docking.surflex.full-flow)
  • 3D similarity (similarity.surflex.e-sim-list)

Warning

A license is required to use the Surflex software.

Installation

  1. Add surflex to the list of installed Simmate apps with: 

    simmate config add surflex

  2. Install Surflex and make sure the sf-tools.exe, sf-dock.exe, and sf-sim.exe commands are in your path.

Helpful Resources