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WriteLigandMolFile

<WriteLigandMolFile name="(&string)" chain="(&string)" directory="(&string)" prefix="(&string)"/>

WriteLigandMolFile will output a V2000 mol file record containing all atoms of the specified ligand chain and all data stored in the current Job for each processed pose. The following options are required:

  • chain: The PDB chain ID of the ligand to be output
  • directory: The directory all mol records will be output to. Directory will be created if it does not exist.
  • prefix: the file prefix for the output files. If Rosetta is being run without MPI, the output path will be directory/prefix.sdf. If Rosetta has been compiled with MPI support, the output path will be directory/prefix_nn.sdf where nn is the MPI rank ID that processed the pose. Each rosetta process or MPI controlled job should have a unique prefix or output to a separate directory to avoid file clobbering.

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