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Bioactivity RDKit Machine learning Chemistry Integrated deployment
+2
  1. Workflow
    ML Prototyping for Bioactivity Data
    Cheminformatics Webportal Data Visualization
    +7
    This workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…
    knime > Life Sciences > Events > 2021_03_03_Cheminformatics_with_KNIME_Webinar > ML Prototyping for Bioactivity Data
    6
  2. Workflow
    Convert a string to SMILES
    Cheminformatics Data Conversion Molecule
    +1
    This workflow demonstrates the use of the Molecule Type Cast node to convert a string to the SMILES data format. In a second step…
    knime > Workflow Snippets > Convert a string to SMILES
    1
  3. Workflow
    3D View of PDB structures
    PDB Cheminformatics 3D
    +1
    This workflow snippet demonstrates how to query PDB using the PDB nodes from the Vernalis extension and to visualized the results…
    knime > Workflow Snippets > 3D View of PDB structures
    1
  4. Workflow
    Machine Learning Chemistry
    Life Sciences Cheminformatics Machine Learning
    +1
    This workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…
    knime > Workflow Snippets > Machine Learning Chemistry
    1
  5. Workflow
    Reactions with RDKit
    Life Sciences Cheminformatics Computational Chemistry
    +1
    This workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrate…
    knime > Life Sciences > Cheminformatics > Reactions with RDKit > Reactions_with_RDKit_Hub_MarvinSketch
    1
  6. Workflow
    Generating chemical fingerprints
    Cheminformatics Fingerprints Life Sciences
    This short workflow demonstrates how to generate chemical fingerpints using different methods. It uses nodes from the RDKit and t…
    knime > Workflow Snippets > Generating chemical fingerprints
    1
  7. Workflow
    Matched Molecular Pair analysis
    Life Sciences Cheminformatics Matched Molecular Pairs
    +1
    This workflow demonstrates how to to matched molecular pair analysis in KNIME and proposes a way how to deal with biological assa…
    knime > Life Sciences > Cheminformatics > Matched Molecular Pairs Analysis
    1
  8. Workflow
    Count an Element in Molecule
    Life Sciences Cheminformatics Molecules
    +1
    This workflow counts the number of atoms in a molecule for an element of choice. This is done in three steps: 1. The molecular fo…
    knime > Workflow Snippets > Count an Element in Molecule
    0
  9. Workflow
    Reactions with RDKit
    Life Sciences Cheminformatics Computational Chemistry
    +1
    This workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrate…
    knime > Life Sciences > Cheminformatics > Reactions with RDKit > Reactions_with_RDKit_Hub_after4.3
    0
  10. Workflow
    Matched Molecular Pairs
    Cheminformatics Matched Molecular Pairs Life Sciences
    This workflow demonstrates a matched molecular pairs (MMP) analysis and the respective preprocessing of the molecules. The data h…
    knime > Workflow Snippets > Matched Molecular Pairs
    0
  11. Workflow
    Model Prediction Chemistry
    Life Sciences Cheminformatics Bioactivity
    +1
    This workflow snippet demonstrates how to use a trained bioactivity model to predict the bioactivity of new molecules. The model …
    knime > Workflow Snippets > Model Prediction Chemistry
    0
  12. Workflow
    Explore Molecular Properties
    Cheminformatics Molecule Data Visualization
    +1
    This workflow snippet shows a possible way to prepare and visually explore a dataset with molecules. We configure the File Reader…
    knime > Workflow Snippets > Explore Molecular Properties
    0
  13. Workflow
    Create an Interactive View
    Cheminformatics Data Visualization Interactive View
    +1
    This workflow snippet shows an interactive view "Explore Data" generated from several JavaScript nodes (Parallel Coordinates Plot…
    knime > Workflow Snippets > Create an Interactive View
    0
  14. Workflow
    How to sanitize SMARTS
    Life Sciences Sanitization SMARTS
    +1
    In the last snippet we have shown how to align molecules according to drawn SMARTS. This works fine just like this in some cases,…
    alice_krebs > Public > Sanitizing query SMARTS
    0
  15. Workflow
    How to sanitize SMARTS
    Life Sciences Sanitization SMARTS
    +1
    In the last snippet we have shown how to align molecules according to drawn SMARTS. This works fine just like this in some cases,…
    knime > Workflow Snippets > Sanitizing query SMARTS
    0
  16. Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Solutions > 02_Hyperparameter Optimization
    0
  17. Workflow
    Accessing the HELM Monomer Library
    HELM Monomer Guided Analytics
    +5
    This workflow retrieves the latest version of the HELM monomer library via the REST API for lib.monomer.org (as a JSON), and exem…
    longoka > Public > import_helm_monomer_lib_v0.4
    0
  18. Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Solutions > 02_Hyperparameter Optimization_Bonus
    0
  19. Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Exercises > 02_Hyperparameter Optimization
    0
  20. Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    janina > Public > 2022_01_KNIME_User_Day > Model Selection with Integrated Deployment
    0