3D-e-Chem/knime-plants

Node to setup a PLANTS session directory

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(meta) node which writes config, ligands, protein, etc. to a directory.

The directory can be customized if required outside of KNIME.

The PLANTS docking can than be launched using a KNIME node (#3) or using the PLANTS command line executable.

Implemented as metanode.

Port 0 should have a single row with the following columns:

  • session_dir: Directory name of session as a string
  • Molecule: Protein in mol2 format
    Port 1 should have following columns:
  • Molecule: Ligand in mol2 format

After running the session directory will be filled with protein.mol2, ligands.mol2 and plants.config files.