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Cheminformatics
Utilities and Converters
Schrödinger
  1. Go to item
    Node / Manipulator
    Combine Canvas Fingerprints
    Schrödinger Cheminformatics Utilities and Converters
    Combines fingerprints for distinct or overlapping sets of molecules. When a molecule appears more than once, the bit sets are com…
    0
    schroedinger
  2. Go to item
    Node / Manipulator
    Concatenate Bitvectors
    Schrödinger Cheminformatics Utilities and Converters
    Concatenates Bitvectors in two columns of input
    0
    schroedinger
  3. Go to item
    Node / Manipulator
    Convert Bitvector to FingerPrint
    Schrödinger Cheminformatics Utilities and Converters
    This node takes Bitvectors and converts them to Canvas FingerPrints. Backend implementation utilities/canvasCSV2FPBinary canvasCS…
    0
    schroedinger
  4. Go to item
    Node / Manipulator
    Convert Fingerprint to Bitvector
    Schrödinger Cheminformatics Utilities and Converters
    Converts a Fingerprint to a Bitvector. By choosing to omit bits using the settings below, the performance of the node will increa…
    0
    schroedinger
  5. Go to item
    Node / Manipulator
    Convert Fingerprint to Table
    Schrödinger Cheminformatics Utilities and Converters
    Extract fingerprints to table format. By choosing to omit bits using the settings below, the performance of the node will increas…
    0
    schroedinger
  6. Go to item
    Node / Manipulator
    Convert Matrix to Table
    Schrödinger Cheminformatics Utilities and Converters
    Converts a binary Canvas Matrix into the output table Backend implementation utilities/canvasPW2CSV canvasPW2CSV is used to imple…
    0
    schroedinger
  7. Go to item
    Node / Manipulator
    Convert Table to FingerPrint
    Schrödinger Cheminformatics Utilities and Converters
    This node inputs a table, which consists of a molecule name and a n-by-m matrix of double precision numbers, where n is the numbe…
    0
    schroedinger
  8. Go to item
    Node / Manipulator
    Convert Table to Matrix
    Schrödinger Cheminformatics Utilities and Converters
    This node inputs a table, which consists of a molecule name and a n-by-n matrix of double precision numbers, where n is the numbe…
    0
    schroedinger
  9. Go to item
    Node / Manipulator
    Multi-dimensional Scaling
    Schrödinger Cheminformatics Utilities and Converters
    Multi-dimension scaling driver program Backend implementation utilities/canvasMDS canvasMDS is used to implement this node.
    0
    schroedinger
  10. Go to item
    Node / Manipulator
    Principal Components
    Schrödinger Cheminformatics Utilities and Converters
    Direct Principal Components generation without intermediate analysis Backend implementation utilities/canvasPCA The command line …
    0
    schroedinger

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