Ungroup MAE
Schrödinger extension for KNIME Workbench version 19.4.12.201912161038 by Schrödinger
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
Output Ports
Best Friends (Incoming)
Concatenate (Optional in)(22 %) StreamableDeprecated- 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
Build antibody 1- Build antibody 2
- Ligand alignment MD refinement
- Ligand alignment MD refinement - 2 steps
- 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 1-2
- 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
- Bioluminate 1-2
- Bioluminate 1-3
- Bioluminate 1-4
- Bioluminate 1
- Build antibody 1
- Build antibody 2
- 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
- Cocrystallized ligand redocking 2
- Sitemap and docking
- Group looper
- Node Conformer cluster
- Node Epik
- Shape screening 1-4 --- remote submission control -
- Clustering 1-4
- MCSS 1-2
- MCSS 1-3
- MCSS 1-4
- Covalent docking
- Loop over parameters
- Upload to Live Design - Epik
- R group enumeration
- Library design workshop
- Ligand alignment MD refinement 1
- Ligand alignment MD refinement 2
- 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
- Bioluminate 1-2
- Bioluminate 1-3
- Bioluminate 1-4
- Bioluminate 1
- Build antibody 1
- Build antibody 2
- 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
- Cocrystallized ligand redocking 2
- Sitemap and docking
- Group looper
- Node Conformer cluster
- Node Epik
- Upload to Live Design - Epik
- Ligand alignment MD refinement 1
- Ligand alignment MD refinement 2
- Node Conformer cluster
- Node Epik
- Jaguar pKa
- Show all 92 workflows
Installation
To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:
Developers
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