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3D-QSAR Cheminformatics QSAR IO Input Output Manipulation Convert QM Select
+2
  1. Workflow
    3D QSAR (MOE Extensions)
    3D-QSAR QSAR MOE
    +1
    Example Workflow demonstrating how to run a ComFA like QSAR Model in KNIME using the MOE Extensions
    urbanl > Public > 3D QSAR (MOE Extensions)
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    urbanl
  2. Node / Source
    ASCII Reader
    MOE IO Input
    Opens a ASCII file to form an input stream. The field names are automatically detected. This node can access a variety of differe…
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    guido_kirsten
  3. Node / Sink
    ASCII Writer
    MOE IO Output
    Writes a stream containing molecules and data to a ASCII text file. This node can access a variety of different file systems. Mor…
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    guido_kirsten
  4. Node / Other
    Atom Selector
    MOE Manipulation Select
    Select atom graphically. Click on an atom to select or deselect. Drag with the mouse to select multiple atoms simultaneously. Shi…
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    guido_kirsten
  5. Node / Source
    CIF Reader
    MOE IO Input
    +1
    Reads molecules from a .cif or .mmcif file This node can access a variety of different file systems. More information about file …
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    guido_kirsten
  6. Node / Manipulator
    Column Packer
    MOE Manipulation
    Packs all cells in a column into a ListCell
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    guido_kirsten
  7. Node / Sink
    Copy Molecule to Clipboard
    MOE IO Output
    Copies the molecule in the selected field of the first data row in mdlmol format to the system clipboard.
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    guido_kirsten
  8. Node / Manipulator
    Duplicate Filter
    MOE Manipulation
    All rows with duplicate values in the selected column will be removed. For column of type double a threshold can be defined. If t…
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    guido_kirsten
  9. Node / Source
    Fasta Reader
    MOE IO Input
    +1
    Reads sequences from a Fasta file This node can access a variety of different file systems. More information about file handling …
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    guido_kirsten
  10. Node / Sink
    Fasta Writer
    MOE IO Output
    Writes sequences in FASTA format This node can access a variety of different file systems. More information about file handling i…
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    guido_kirsten
  11. Node / Manipulator
    Gaussian
    MOE QM Streamable
    Runs Gaussian jobs on Input files
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    guido_kirsten
  12. Node / Source
    Get Molecule From Clipboard
    MOE IO Input
    Reads a single molecule from the clipboard. Supported formats are moe, mdlmol, mdlskc, mol2, pdb and smiles.
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    guido_kirsten
  13. Node / Manipulator
    InChI (deprecated)
    MOE Molecule
    Calculates InChI strings for molecules in the input data table.
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    guido_kirsten
  14. Node / Other
    List to FlowVariable
    MOE Manipulation Convert
    Merges a ListCell into a Flow Variable of type string.
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    guido_kirsten
  15. Node / Source
    MDB Reader
    MOE IO Input
    Reads MOE mdb files This node can access a variety of different file systems. More information about file handling in KNIME can b…
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    guido_kirsten
  16. Node / Sink
    MDB Writer
    MOE IO Output
    Writes a stream containing molecules and/or basic datatypes to a MOE molecular database file. This node can access a variety of d…
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    guido_kirsten
  17. Node / Sink
    MOE Grid Writer
    MOE IO Output
    +1
    This node takes all molecules in a ListCell column of the input table and writes them, each as a separate grid file, into a direc…
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    guido_kirsten
  18. Node / Other
    MOE Location (deprecated)
    MOE Manipulation
    Overwrites the environment variable MOE_EXEKNIME and uses the MOE version defined by user input instead
    0
    guido_kirsten
  19. Node / Source
    MOE Model Reader
    MOE IO Input
    Reads MOE QSAR models from files This node can access a variety of different file systems. More information about file handling i…
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    guido_kirsten
  20. Node / Sink
    MOE Model Writer
    MOE IO Output
    This nodes should be used to save MOE models created in KNIME to a file that is readable in MOE. For model files used in KNIME on…
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    guido_kirsten