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Scripting
Maestro Python Macromodel Phase Knimepy
+8
  1. Node / Manipulator
    Python Script
    Scripting Python
    Allows executing a Python script in a local Python environment. The environment has to be configured under File → Preferences → K…
    2
  2. Workflow
    06_Environment_Propagation_and_Python_Script_example
    Python Scripting Conda environment propagation
    This workflow shows an example of the usage of the following nodes: * Conda Environment Propagation node: a pre-configured conda …
    knime > Examples > 07_Scripting > 03_Python > 06_Using_Conda_Environment_Propagation_and_Python_Script_with_Multiple_ports
    1
  3. Node / Other
    Conda Environment Propagation
    Scripting Conda
    This node ensures the existence of a specific configurable Conda environment and propagates the environment to Python, R, or othe…
    1
  4. Node / Manipulator
    Java Snippet
    Scripting Java Streamable
    This node allows you to execute arbitrary java code to create new columns or replace existing ones. Enter the java code in the te…
    1
  5. Workflow
    KNIME-Maestro connector node use-cases
    IO Prime Maestro commands
    +1
    Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, p…
    schroedinger > Workflow_examples > Visualization > KNIME-Maestro connector > KNIME-Maestro connector
    0
  6. Workflow
    Python Script Node Use-cases
    Scripting Macromodel Python
    The Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and…
    schroedinger > Workflow_examples > Scripting > Python script > Python script 1
    0
  7. Workflow
    Random Forest Example Workflow with knimepy
    Knimepy Python Scripting
    This is an example workflow to run with knimepy Python package. A Container Output (Table) at the end of the workflow provides th…
    bagir > Public > 00_Random_Forest_knimepy
    0
  8. Workflow
    Chemistry External Tool Node Use-cases
    Scripting Maestro Phase
    +1
    The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends…
    schroedinger > Workflow_examples > Scripting > Chemistry external tool > Chemistry external tool 1-2
    0
  9. Workflow
    Chemistry External Tool Node Use-cases
    Scripting Maestro Phase
    The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends…
    schroedinger > Workflow_examples > Scripting > Chemistry external tool > Chemistry external tool 1
    0
  10. Workflow
    Random Forest Example Workflow with knimepy
    Knimepy Python Scripting
    This is an example workflow to run with knimepy Python package. A Container Output (Table) at the end of the workflow provides th…
    knime > Examples > 07_Scripting > 03_Python > 05_Run_Workflow_with_knimepy > 00_Random_Forest_knimepy
    0
  11. Workflow
    Run Maestro Command Node Use-cases
    Scripting Maestro Macromodel
    The Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure re…
    schroedinger > Workflow_examples > Scripting > Maestro commands > Maestro commands
    0
  12. Workflow
    Protein descriptors
    Scripting Python
    Protein descriptors are calculated for supplied structure using calc_protein_descriptors.py Sequence descriptors are calculated f…
    schroedinger > Public > Recent_requests > Protein descriptors
    0
  13. Workflow
    Python Script Node Use-cases
    Scripting Macromodel Python
    The Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and…
    schroedinger > Workflow_examples > Scripting > Python script > Python script 1-2
    0
  14. Workflow
    Highlight residues
    Scripting Maestro
    HIghlight and label residues selected on a list. [Requires: Maestro]
    schroedinger > Workflow_examples > Scripting > Maestro commands > Maestro commands - highlight residues
    0
  15. Workflow
    Python Script example with new Python API backend
    Python Scripting Columnar backend
    This workflow uses the new Python Script node. This node features a new backend that makes execution of Python scripts as fast in…
    knime > Examples > 07_Scripting > 03_Python > 07_Python_Script_example
    0
  16. Node / Manipulator
    Add Table To R
    Scripting R
    The data table from the input port is imported into the R workspace as variable knime.in ; existing variables are overwritten in …
    0
  17. Node / Manipulator
    Chemistry External Tool
    Schrödinger Scripting
    This node allows users to run a user-specified external program that inputs up to 3 columns and outputs 3 columns. The allowed in…
    0
  18. Node / Manipulator
    Java Snippet (simple)
    Scripting Java
    This node allows you to execute arbitrary java code to create a new column or to replace an existing one. Enter the java code in …
    0
  19. Node / Manipulator
    Java Snippet Row Filter
    Scripting Java Streamable
    Java Snippet based Row Filter. Use the java editor to enter a boolean expression that is used to define whether an input row is p…
    0
  20. Node / Manipulator
    Java Snippet Row Splitter
    Scripting Java Streamable
    Java Snippet based Row Splitter. Use the java editor to enter a boolean expression that is used to define whether an input row is…
    0