Launch Maestro
Backend implementation
$SCHRODINGER/maestroNotes:
This node uses temporary files/directories in the Schrodinger temporary directory that start with "internal_". Desmond CMS files are accessed directly from the stored location. If these files are deleted, or the temporary directory is changed, the node has to be re-run.
Also, the Maestro column selected is the only column imported into Maestro. If other columns need to be accessed within Maestro, then the Set MAE Properties node should be used before this node, to set properties from other columns into the CTs.
This node will not be executed in a batch mode.
Options
Popular Predecessors
- Glide Ligand Docking5 %
- Column Merger3 %
Glide Ligand Docking3 %- Concatenate3 %
- Group MAE2 %
Glide Ensemble Docking2 %- Prime MM-GBSA2 %
- KNIME-Maestro Connector2 %
Protein Preparation Wizard2 %- String-to-Type2 %
- Parallel Chunk End2 %
- Induced Fit Docking2 %
- RMSD2 %
- Column Splitter2 %
- Molecule-to-MAE2 %
- Covalent Docking2 %
- Ligand Alignment2 %
- Set Molecule Title2 %
- Column Filter2 %
- Get PDB1 %
- LigPrep1 %
- Molecule Reader (to MAE)1 %
Loop End1 %- Import from LiveDesign1 %
- Protein Structure Alignment1 %
- IF Switch1 %
- Desmond Molecular Dynamics1 %
- Complexes-to-PoseViewers1 %
- Desmond System Builder1 %
- Reaction Based Enumeration1 %
- Delete MAE Properties1 %
- Extract Properties< 1 %
- Row Filter< 1 %
- Sorter< 1 %
- Chemistry External Tool< 1 %
- Conformer Cluster< 1 %
- Jaguar Charges< 1 %
- MAE-to-Pdb< 1 %
- PoseViewer-to-Complexes< 1 %
- SiteMap< 1 %
- Benchmark End< 1 %
Concatenate (Optional in)< 1 %- CSV Reader< 1 %
- Protein Preparation Workflow< 1 %
- ConfGen< 1 %
- Glide Merge< 1 %
- Glide Grid Generation< 1 %
- Set MAE Properties< 1 %
- MacroModel Minimization< 1 %
- Python Script 1:1< 1 %
- Run Maestro Command< 1 %
- MarvinSketch< 1 %
- Phase Screening< 1 %
- QikProp< 1 %
- Missing Value Column Filter< 1 %
Joiner< 1 %- SDF Reader< 1 %
- CSV Writer< 1 %
- Molecule Type Cast< 1 %
- Hartree-to-kcal/mol Converter< 1 %
- Molecule Writer (from MAE)< 1 %
- Prime Minimization< 1 %
- Advanced MolConverter< 1 %
- Table Creator< 1 %
- GroupBy< 1 %
- RDKit Add Conformers< 1 %
- Maestro Molecular Properties< 1 %
ConfGen Standard< 1 %- Assign Bond Orders< 1 %
- Fragments from Molecules< 1 %
- Impref< 1 %
- MAE-to-SD< 1 %
Neutralizer< 1 %- Prime Side Chain Sampling< 1 %
- Rotate All< 1 %
File Reader< 1 %Counting Loop Start< 1 %- RowID< 1 %
- Rule-based Row Filter< 1 %
- RDKit Kekulizer< 1 %
Ionizer< 1 %- LiveDesign Input< 1 %
- Desmond Trajectory Reader< 1 %
- Epik Classic< 1 %
- MacroModel Conformational Search< 1 %
- Split by Structure< 1 %
- Desmond Trajectory Extract Frames< 1 %
- Java Edit Variable< 1 %
- Column Resorter< 1 %
- Row Splitter< 1 %
- String Manipulation< 1 %
- External SSH Tool< 1 %
- Fingerprint Similarity< 1 %
- Tautomer Generator< 1 %
- Align Binding Sites< 1 %
- Prime Build Homology Model< 1 %
- Delete Atoms< 1 %
- Embrace Minimization< 1 %
- Glide Sort Results< 1 %
- Phase Hypothesis Reader< 1 %
- Jaguar NMR Shielding Constants< 1 %
- Jaguar Single Point Energy< 1 %
- kJ-to-kcal Converter< 1 %
- Ligfilter< 1 %
- Ungroup MAE< 1 %
ConfGen< 1 %- PDB Reader< 1 %
- Pose Entropy< 1 %
- Prime Refine Loops< 1 %
- Property Filter (Propfilter)< 1 %
- Residue Scanning< 1 %
Stereoizer< 1 %- Structure Filter< 1 %
Desmond System Builder< 1 %- Unique Title Check< 1 %
- Wait...< 1 %
- Create File Name (legacy)< 1 %
Table Column to Variable< 1 %CSV Reader< 1 %- Cross Joiner< 1 %
- Duplicate Row Filter< 1 %
- Row Sampling< 1 %
- Empty Table Switch< 1 %
CASE Switch Data (Start)< 1 %- Mol2 Reader< 1 %
- OpenBabel< 1 %
- String Input (legacy)< 1 %
- RDKit Optimize Geometry< 1 %
- 3D Coordinates Generator< 1 %
Read FASTA< 1 %- Canvas Molecular Descriptors< 1 %
- Desmond Trajectory Manipulation< 1 %
Variable Loop End< 1 %- Table Transposer< 1 %
Views
- Run Maestro
- Run Maestro
Workflows
02_Run Maestro, Run Maestro commandKNIME Hub- 02_Run Maestro, Run Maestro commandKNIME Hub
- Binding pose QM strain energyKNIME Hub
- Binding pose QM strain energy - QM several confoKNIME Hub
- Binding pose QM strain energy --- qrnnKNIME Hub
- Show all 184 workflows
Links
- No links available
Developers
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