The allowed input types are: Maestro, Sequence, Alignment, Smiles, Mol2, Sd, Pdb, String, Integer, Double, Text, FingerPrint, CanvasMatrix, CanvasPLS, CanvasBayes, GlideGrid, Hypothesis, CMS or Trajectory.
The allowed output types are: Maestro, Sequence, Alignment, Smiles, Mol2, Sd, Pdb, String, Integer, Double, Text, FingerPrint, CanvasMatrix, CanvasPLS, CanvasBayes, GlideGrid, Hypothesis, Surface, CMS, Trajectory or QSARModel.Return code for the external process needs to be zero or else the node will fail.
Note: For the Hypothesis, Glide Grid and Trajectory types, since each cell represents a group of files, the input
and output variables (i.e., %input_1%, %output_1%) represent text files that have a file prefix on
each line. Therefore, the underlying script will parse these files to access the inputs and generate
a text file with a list of prefixes on each line to send the output back into Knime.
For GlideGrid, apart from mentioning the Grid prefix, user can also specify whether to save grid or not by appending "|save_grid" to the grid prefix in each line.
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To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:
A zipped version of the software site can be downloaded here.
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