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32 results

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Chemistry
I/O Community Nodes Vernalis Principal Moments of Inertia (PMIs) Mining
+4
  1. Go to item
    Node / Manipulator
    Molecule Type Cast
    Chemistry Translators Streamable
    Node that converts all cells of a chosen string column into several one of several molecule types, such as Mol2, PDB, SDF, CML, H…
    1
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    Node / Manipulator
    Align to Inertial Principal Axes
    Community Nodes Vernalis Chemistry
    +1
    The node moves the centre of mass to the origin and rotates the molecule to align the co-ordinate axes with the inertial principa…
    0
  3. Go to item
    Node / Manipulator
    Ertl Scaffold Keys
    Community Nodes Vernalis Chemistry
    +2
    This node generates the 32 scaffold keys described by Peter Ertl (" Intuitive Ordering of Scaffolds and Scaffold Similarity Searc…
    0
  4. Go to item
    Node / Learner
    Fingerprint Bayesian Learner
    Chemistry Mining
    (Variant) of Naive Bayes for fingerprint columns, i.e. bitvectors. The learner implements a Naive Bayes like algorithm that incor…
    0
  5. Go to item
    Node / Predictor
    Fingerprint Bayesian Predictor
    Chemistry Mining
    Predictor node to the Fingerprint Bayesian Learner node, assigning score values to test data. The input data needs to contain fin…
    0
  6. Go to item
    Node / Manipulator
    Force Field Conformer Energies
    Community Nodes Vernalis Chemistry
    +2
    This node calculates Force Fields The properties are: MMFF94 Energy - The MMFF94 energy of the conformer MMFF94S Energy - The MMF…
    0
  7. Go to item
    Node / Learner
    MoSS
    Chemistry Mining
    This node searches for frequent molecular fragments in a set of molecules. The algorithm used is Christian Borgelt's MoSS impleme…
    0
  8. Go to item
    Node / Learner
    MoSS MCSS Molecule Similarity
    Chemistry Mining
    This nodes computes similarities between pairs of molecules by taking the size of their MCSS as a measure for similarity (the big…
    0
  9. Go to item
    Node / Source
    Mol2 Reader
    Chemistry I/O
    This node reads a Mol2 file and creates a column with each molecule in a new row. The molecules' names are used as row IDs as lon…
    0
  10. Go to item
    Node / Sink
    Mol2 Writer
    Chemistry I/O
    Writes the molecules represented by Mol2 cells in one column to a local Mol2 file or a remote location denoted by a URL. The inpu…
    0
  11. Go to item
    Node / Source
    Molfile Reader
    Chemistry I/O
    This node reads Molfiles (*.mol) from a directory and creates a row for each file. The row ID is either taken from the file name …
    0
  12. Go to item
    Node / Sink
    Molfile Writer
    Chemistry I/O
    This nodes writes molecules from a Mol column into separate files into a local directory or a remote location denoted by a URL. T…
    0
  13. Go to item
    Node / Manipulator
    OpenBabel
    Chemistry Translators
    This node uses OpenBabel for converting molecules between many different formats. You can either use the bundled version or speci…
    0
  14. Go to item
    Node / Manipulator
    PMI Calculation (deprecated)
    Community Nodes Vernalis Chemistry
    +1
    This node calculates the Principle Moments of Inertia (PMIs) for a molecule, and the normalised ratios (nPMIs) I1/I3 and I2/I3, w…
    0
  15. Go to item
    Node / Visualizer
    PMI Kernel Density Plot
    Community Nodes Vernalis Chemistry
    +2
    This node plots a Principal Moments of Intertia (PMI) Triangle Kernel density function based on an incoming data table of normali…
    0
  16. Go to item
    Node / Visualizer
    PMI Triangle Convex Hull Plot
    Community Nodes Vernalis Chemistry
    +2
    This node generates a PMI plot with the points in convex hulls according to an optional grouping column This node was developed b…
    0
  17. Go to item
    Node / Visualizer
    PMI Triangle Scatter Plot
    Community Nodes Vernalis Chemistry
    +2
    This node plots a basic PMI Triangle scatter plot, in which each input row is represented by a symbol on the plot within the PMI …
    0
  18. Go to item
    Node / Manipulator
    Principal Moment of Intertia (PMI)-Derived Properties
    Community Nodes Vernalis Chemistry
    +2
    This node calculates Principal Moment of Intertia (PMI)-Derived Properties The properties are: PMI 1 - First (smallest) Principal…
    0
  19. Go to item
    Node / Manipulator
    RMSD Conformer List Filter
    Community Nodes Vernalis Chemistry
    +2
    This node filters conformers according to an RMSD threshold. All conformers of a molecule must be in a List cell in a single row.…
    0
  20. Go to item
    Node / Source
    Rxn/RD Reader
    Chemistry I/O
    This node reads one or more Rxn/RD files and creates several columns with each reaction in a new row. You can select which parts …
    0

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