Hub

18 results

Filter
Schrödinger
Cheminformatics Filters and Mining Tools I/O Miscellaneous Molecular Mechanics
+4
  1. Node / Other
    Batch Test
    Schrödinger Miscellaneous Tools
    Tests this workflow in batch execution. Backend implementation KNIME_batch.py
    0
  2. Node / Manipulator
    Align Binding Sites
    Schrödinger Miscellaneous Utilities
    +1
    This script performs a pairwise superposition of multiple structures using the C-alpha atoms of selected residues. The reference …
    0
  3. Node / Visualizer
    Table Viewer
    Schrödinger Reporting
    Displays data in a table view. Large text fields can be viewed in separate dialog boxes by double clicking or right clicking and …
    0
  4. Node / Sink
    Glide Grid Writer
    Schrödinger I/O
    Writes Glide Grids. There are two ways to specify the output file, either by text field (i.e., one file) or by selecting a column…
    0
  5. 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
  6. Node / Sink
    Molecule Writer (from MAE)
    Schrödinger I/O
    Write molecules in Maestro, SD, Mol2, SMILES or PDB format. There are two ways to specify the output file, either by text field (…
    0
  7. Node / Manipulator
    Molecule-to-MAE
    Schrödinger Converters
    Convert Smiles, Mol2, SD or PDB to Maestro Backend implementation $SCHRODINGER/utilities/structconvert Note: If the input is Smil…
    0
  8. Node / Manipulator
    MacroModel Coordinate Scan
    Schrödinger Molecular Mechanics Conformational Search
    The Coordinate Scan panel is used to perform a coordinate scan of one or two coordinates of the same type (distance, angle, or di…
    0
  9. Node / Manipulator
    MacroModel Minimization
    Schrödinger Molecular Mechanics Minimization
    Minimize molecules using MacroModel Backend implementation scripts/mmodCLI.py run by cmdRunner.py The script mmodCLI.py is passed…
    0
  10. Node / Source
    FEP+ Reader
    Schrödinger I/O
    Analyze FEP calculations for the relative binding affinities of a set of congeneric ligands to a target.
    0
  11. Node / Manipulator
    Maximum Common Substructure Search
    Schrödinger Cheminformatics Filters and Mining Tools
    Finds maximum common substructure among a given set of molecules. Backend implementation utilities/canvasMCS canvasMCS is used to…
    0
  12. Node / Manipulator
    REOS Filter
    Schrödinger Cheminformatics Filters and Mining Tools
    Filter and eliminate non-drug-like molecules using standard REOS (Rapid Elimination of Swill) rules. Backend implementation utili…
    0
  13. Node / Manipulator
    Structure Filter
    Schrödinger Cheminformatics Filters and Mining Tools
    Filter a list of target molecules using a user-defined file containing SMILES queries and minimum and maximum number of times a q…
    0
  14. Node / Manipulator
    Substructure Search
    Schrödinger Cheminformatics Filters and Mining Tools
    Search a list of target molecules against a set of queries, composed of either molecules or partial structures. Backend implement…
    0
  15. Node / Source
    Prime Refinement (deprecated)
    Schrödinger
    The Induced Fit predict sidechains within a distance around the ligand. Backend implementation scripts/ifd/refine-binding-siteCLI…
    0
  16. Node / Source
    CSV Reader (deprecated)
    Schrödinger
    Reads multiple text files, with each file having options for loading. To remove files from the list select the file and press the…
    0
  17. Node / Source
    Glide Ensemble Docking (deprecated)
    Schrödinger
    Ligand Docking uses Glide to dock ligands into existing grids. The docking calculations can be carried out in either Standard Pre…
    0
  18. Node / Source
    Glide Ligand Docking (deprecated)
    Schrödinger
    Ligand Docking uses Glide to dock ligands into existing grids. The docking calculations can be carried out in either Standard Pre…
    0