How to
Getting Started
From downloading through to building your first workflow
3 488 results
- Reads a Datamouse output file (.pkl, .pklz) and parses the contents Backend implementation datamouse_parser.py from KNIME scriptsSource
- 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…Source
- 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…Source
- 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…Source
- 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…Predictor
- This node takes Bitvectors and converts them to Canvas FingerPrints. Backend implementation utilities/canvasCSV2FPBinary canvasCSV2FPBinary is used to implement this node.Source
- Multi-dimension scaling driver program Backend implementation utilities/canvasMDS canvasMDS is used to implement this node.Source
- Hierarchical Clustering based on a pairwise distance matrix. Available linkage types: single complete average centroid mcquitty ward weightedcentroid flexiblebeta schrodinger Backend implementation ut…Source
- 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 …Source
- The Ligand-based Pharmacophore Creator node generates ligand-based pharmacophores from a list of given ligands.Manipulator
