NodeREOS Filter

Source

Filter and eliminate non-drug-like molecules using standard REOS (Rapid Elimination of Swill) rules.

Backend implementation

utilities/canvasSearch
canvasSearch is used to implement this node.
Input ports
  1. Target Molecules Type: Data
    Target molecules in Smiles (default), Maestro, or Sd format
Output ports
  1. Output Matches Type: Data
    Target molecules that passed the filter in Smiles (default), Maestro, or Sd format
  2. Output Non-Matches Type: Data
    Target molecules filtered out in Smiles (default), Maestro, or Sd format
  1. Substructure Search
    Cheminformatics Canvas
    Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass a…
    jcmozzic > Public > Schrodinger workflow examples > Cheminformatics > Substructure > Substructure 1-2
  2. Substructure Search
    Cheminformatics Canvas
    Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass a…
    schroedinger > Public > Schrodinger_workflow_examples > Cheminformatics > Substructure > Substructure 1-2
  3. Substructure Search
    Cheminformatics Canvas
    Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass a…
    schroedinger > Public > Schrodinger_workflow_examples > Cheminformatics > Substructure > Substructure 1-2
  4. Substructure Search
    Cheminformatics Canvas
    Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass a…
    schroedinger > Public > Schrodinger_workflow_examples > Cheminformatics > Substructure > Substructure 1
  5. Substructure Search
    Cheminformatics Canvas
    Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass a…
    schroedinger > Public > Schrodinger_workflow_examples > Cheminformatics > Substructure > Substructure 1
  6. Substructure Search
    Cheminformatics Canvas
    Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass a…
    jcmozzic > Public > Schrodinger workflow examples > Cheminformatics > Substructure > Substructure 1
  7. Vendor database preparation
    Real World Canvas Database Preparation Filtering Descriptors Desalt
    Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C…
    schroedinger > Public > Schrodinger_workflow_examples > Real world > Database preparation > Database preparation 1-3
  8. Vendor database preparation
    Real World Canvas Database Preparation Filtering Descriptors Desalt
    Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C…
    jcmozzic > Public > Schrodinger workflow examples > Real world > Database preparation > Database preparation 1-3
  9. Vendor database preparation
    Real World Canvas Database Preparation Filtering Descriptors Desalt
    Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C…
    schroedinger > Public > Schrodinger_workflow_examples > Real world > Database preparation > Database preparation 1-3