Ungroup MAE

Maestro cells in KNIME can contain more than object, whether it is a molecule (i.e., CT), Sequence, or Alignment. This MAE Expander node expands such Maestro cells so that for each one of these objects, a copy of the row is generated. Every data value in the other columns besides the Maestro cell that is expanded is copied from the original row into each of the expanded rows. If there is more than one column with Maestro cells, the configure dialog allows the selection of which column should be expanded.

Input Ports

This table includes a column, which can be a Sequence, Alignment, or Maestro format

Output Ports

This table includes the input that is expanded on the selected column

Best Friends (Incoming)

• Concatenate (Optional in) (22 %) Streamable
• Chemistry External Tool (11 %) 
• Conformer Cluster (11 %) 
• LigPrep (11 %) 
• Ungroup MAE (11 %) 
• Molecule Reader (to MAE) (11 %) 
• Split by Structure (11 %) 
• Row Filter (11 %) Streamable
• Show all 8 recommendations

Best Friends (Outgoing)

• Extract Properties (27 %) 
• Chemistry External Tool (18 %) 
• Jaguar Single Point Energy (9 %) 
• Ungroup MAE (9 %) 
• RMSD (9 %) 
• Row Filter (9 %) Streamable
• Column Rename (9 %) Streamable
• Java Snippet (simple) (9 %) 
• Show all 8 recommendations

Workflows

• Clustering 1-4
• MCSS 1-2
• MCSS 1-3
• MCSS 1-4
• Covalent docking
• Loop over parameters
• R group enumeration
• Library design workshop
• MM Conformational search 1
• MM Conformational search 1-2
• MM Conformational search 1-3
• MM Conformational search 1-4
• Phase screening 1
• Phase screening 1-2
• Phase screening 1-3
• Shape screening 1-2
• Shape screening 1-3
• Shape screening 1-4
• Bioluminate 1
• Bioluminate 1-2
• Bioluminate 1-3
• Bioluminate 1-4
• Build antibody
• Induced-fit docking 1
• Model building 1
• Model building 1-2
• Model building 1-3
• Split multimers 1-2
• Split multimers 1-3
• QM Conformational search 1
• QM Conformational search 1-2
• QM Conformational search 1-3
• Jaguar pKa
• Cocrystallized ligand redocking 2
• Sitemap and docking
• Group looper
• Node Conformer cluster
• Node Epik
• Clustering 1-4
• MCSS 1-2
• MCSS 1-3
• MCSS 1-4
• Covalent docking
• Loop over parameters
• Bioluminate 1-2
• Bioluminate 1-3
• Bioluminate 1-4
• Bioluminate 1
• R group enumeration
• MM Conformational search 1-2
• MM Conformational search 1-3
• MM Conformational search 1-4
• MM Conformational search 1
• Phase screening 1-2
• Phase screening 1-3
• Phase screening 1
• Shape screening 1-2
• Shape screening 1-3
• Shape screening 1-4
• Build antibody
• Induced-fit docking 1
• Model building 1-2
• Model building 1-3
• Model building 1
• Split multimers 1-2
• Split multimers 1-3
• QM Conformational search 1-2
• QM Conformational search 1-3
• QM Conformational search 1
• Jaguar pKa
• Sitemap and docking
• Group looper
• Node Conformer cluster
• Node Epik
• Ligand alignment MD refinement
• Show all 75 workflows

Installation

To use this node in KNIME, install Schrödinger extension for KNIME Workbench from the following update site: