3 488 results

  1. Datamouse Reader

    Reads a Datamouse output file (.pkl, .pklz) and parses the contents Backend implementation datamouse_parser.py from KNIME scripts
  2. RMSD

    Calculate the RMSD and maximum atomic displacement between a reference structure and a set of conformers. The set of atoms to superpose can be defined via an ASL expression. The following ASL expressi…
  3. Set MAE Index

    Maestro cells in KNIME can contain more than one object, whether it is a molecule (i.e., CT), Sequence, or Alignment. The Set MAE Index node sets a property for each object within a cell whose value i…
  4. Python Script 0:1

    Executes a Python script which has access to all Schrodinger python libraries, taking no input tables and returning 1 output table. The node defaults to a script that simply iterates through the input…
  5. PLS Prediction

    Predict the dependent variable Y for a set of structures using a previously built PLS regression model and the required independent X variables. Ensure the independent variables used to build the mode…
  6. Convert Bitvector to FingerPrint

    This node takes Bitvectors and converts them to Canvas FingerPrints. Backend implementation utilities/canvasCSV2FPBinary canvasCSV2FPBinary is used to implement this node.
  7. Multi-dimensional Scaling

    Multi-dimension scaling driver program Backend implementation utilities/canvasMDS canvasMDS is used to implement this node.
  8. Hierarchical Clustering

    Hierarchical Clustering based on a pairwise distance matrix. Available linkage types: single complete average centroid mcquitty ward weightedcentroid flexiblebeta schrodinger Backend implementation ut…
  9. Desmond CMS Reader

    Stores the location of Desmond Composite Model System files (.cms, .cmsgz and .cms.gz). To remove files from the list select the file and press the 'Delete' key. To select all files in the list press …
  10. Ligand-based Pharmacophore Creator

    The Ligand-based Pharmacophore Creator node generates ligand-based pharmacophores from a list of given ligands.