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.
Options
Popular Predecessors
- Row Filter5 %
- Chunk Loop Start4 %
CSV Writer4 %File Reader3 %- String Manipulation (Variable)3 %
- Protein Preparation Workflow3 %
Table Row to Variable3 %- String Input (legacy)3 %
- Variable Expressions3 %
- Parallel Chunk Start2 %
- Column Filter2 %
- MAE-to-SD2 %
- Python Script 1:12 %
- LigPrep2 %
- Sequence Reader2 %
- Desmond System Builder2 %
Joiner2 %- Column Splitter2 %
- String Replacer2 %
- Set MAE Properties2 %
- Partitioning2 %
- Get PDB1 %
- Ungroup MAE1 %
- Molecule Reader (to MAE)1 %
List Files1 %- Column Combiner1 %
- LiveDesign Input1 %
- Row Splitter1 %
- Extract Properties1 %
- Java Edit Variable1 %
- Desmond CMS Reader1 %
- Java Edit Variable (simple)1 %
- String Configuration1 %
- ConfGen< 1 %
- Molecule Writer (from MAE)< 1 %
Protein Preparation Wizard< 1 %- Desmond Trajectory Reader< 1 %
- ChemSpider< 1 %
- URI Port to Variable< 1 %
- Rule Engine Variable< 1 %
CASE Switch Variable (End)< 1 %Excel Writer (XLS)< 1 %- Table Column to Variable< 1 %
- Double Input (legacy)< 1 %
- Alignment Reader< 1 %
- Desmond Trajectory Manipulation< 1 %
- Load Text Files< 1 %
- Copy/Move Files (legacy)< 1 %
Variable to Table Row< 1 %CSV Reader< 1 %- RowID< 1 %
- External Tool< 1 %
Excel Reader (XLS)< 1 %- File Chooser (legacy)< 1 %
- Integer Input (legacy)< 1 %
- Table Row to Variable< 1 %
- External Tool (Labs)< 1 %
- Chemistry External Tool< 1 %
- Delete MAE Properties< 1 %
Table Row To Variable Loop Start< 1 %Table Reader< 1 %Concatenate (Optional in)< 1 %- String Manipulation< 1 %
Merge Variables< 1 %- Maestro Molecular Properties< 1 %
- Glide Sort Results< 1 %
- Ligfilter< 1 %
- Molecule-to-MAE< 1 %
- PoseViewer-to-Complexes< 1 %
- Python Script 0:1< 1 %
- Python Script 2:2< 1 %
- Reaction Based Enumeration< 1 %
- QSAR Model Reader< 1 %
- Split by Structure< 1 %
- Desmond Trajectory Extract Frames< 1 %
Flow Variable End IF< 1 %- URL to File Path< 1 %
- Extract System Properties< 1 %
- Table Creator< 1 %
Loop End< 1 %- Column Appender< 1 %
- Reference Row Filter< 1 %
Column Rename< 1 %- IF Switch< 1 %
- SDF Inserter< 1 %
- Credentials Configuration< 1 %
- Double Configuration< 1 %
- Column Selection Configuration< 1 %
- Column Filter (legacy)< 1 %
JSON Reader< 1 %String Input (legacy)< 1 %- Canvas Fingerprint Generation< 1 %
- KNIME-Maestro Connector< 1 %
- Lookup and Add Columns< 1 %
- String-to-Type< 1 %
- Load Local PDB Files< 1 %
- JChem Oracle Cartridge< 1 %
- Excel Reader< 1 %
- List Files/Folders< 1 %
- Path to String< 1 %
Views
- Std output/error of External Tool
- Std output/error of External Tool
Workflows
01_Chemistry external toolKNIME Hub- 01_Chemistry external toolKNIME Hub
- ADMEKNIME Hub
- ADMEKNIME Hub
- AtropisomerismKNIME Hub
- Show all 136 workflows
Links
- No links available
Developers
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