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Education Chemistry Cheminformatics RDKit Interactive View
+4
  1. Workflow
    02_R-Group_Decomposition
    RDKit R-Group Decomposition (RGD) Chemoinformatics
    +4
    This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several ste…
    knime > Life Sciences > Events > 2021_09_13_Vienna_Summer_School > Advanced > solutions > 03_R-Group_Decomposition
    0
  2. Workflow
    03_Clustering
    Chemistry Hierarchical Clustering Bit Vector Distances
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    This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…
    knime > Education > Courses > L4-CH Introduction to Working with Chemical Data > exercises > 03_Clustering
    0
  3. Workflow
    03_Clustering
    Chemistry Hierarchical Clustering Bit Vector Distances
    +4
    This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…
    knime > Life Sciences > Events > 2021_09_13_Vienna_Summer_School > Advanced > exercises > 01_Clustering_Fingerprint_Similarity
    0
  4. Workflow
    04_SimilaritySearch
    Chemistry Shared Components Life Sciences
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    In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clust…
    knime > Education > Courses > L4-CH Introduction to Working with Chemical Data > solutions > 04_SimilaritySearch
    0
  5. Workflow
    04_SimilaritySearch
    Chemistry Life Sciences Similarity Search
    +2
    In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clust…
    knime > Life Sciences > Events > 2021_09_13_Vienna_Summer_School > Advanced > exercises > 02_SimilaritySearch
    0
  6. Workflow
    04_SimilaritySearch
    Chemistry Life Sciences Similarity Search
    +2
    In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clust…
    knime > Life Sciences > Events > 2022_05_08_GCC > exercise > Similarity_Search_Exercise
    0
  7. Workflow
    Count an Element in Molecule
    Life Sciences Cheminformatics Molecules
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    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
  8. Workflow
    Get Data from SiLA2 Server and Send Back Results
    Laboratory Data SiLA2 Life Sciences
    This workflow demonstrates how to get experimental raw data, plate readouts as XML, from a (custom) SiLA2 server, how to process …
    knime > Life Sciences > Laboratory Data > SiLA Prototype > SiLA_Platereader
    0
  9. Workflow
    Reactions with RDKit
    Life Sciences Cheminformatics Computational Chemistry
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    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
    03_Clustering
    Hierarchical Clustering Bit Vector Distances Molecule Descriptors
    +4
    This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…
    knime > Life Sciences > Events > 2021_09_13_Vienna_Summer_School > Advanced > solutions > 01_Clustering_Fingerprint_Similarity
    0
  11. 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
  12. Workflow
    Tagging Genes in Disease Related Publications
    Life Sciences Ontologies RDF
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    This example workflow shows how ontology terms can be used to tag biomedical literature. In the first step, the Triple File Reade…
    knime > Life Sciences > Text_Processing > Document_Tagging_Using_Ontology_Terms
    2
  13. Workflow
    Substructure Search with MoSS
    Substructure Search MoSS Chemistry
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    This flow demonstrates the functionality of the MoSS node. It takes a a bunch of molecules (ideally grouped into a least two clas…
    knime > Examples > 08_Other_Analytics_Types > 02_Chemistry_and_Life_Sciences > 01_Example_for_using_MoSS
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  14. Workflow
    Tagging Genes in Disease Related Publications
    Life Sciences Ontologies RDF
    +4
    This example workflow shows how ontology terms can be used to tag biomedical literature. In the first step, the Triple File Reade…
    knime > Digital Healthcare > Tag Genes in Disease related Literature
    1
  15. Workflow
    Query GraphQL API
    Life Sciences GraphQL Genes
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    This workflow snippet demonstrate an example query to a GraphQL API. The Opentargets Platform provides a GraphQL API, which suppo…
    knime > Workflow Snippets > Query GraphQL API
    0
  16. Workflow
    Create an Interactive View
    Cheminformatics Data Visualization Interactive View
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    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
  17. Workflow
    GET Request Example (Life Sciences)
    REST Genes Life Sciences
    In this workflow snippet, we will use the REST service provided by MyGene.info [1,2] (https://mygene.info/) to obtain a list of h…
    knime > Workflow Snippets > GET Request
    1
  18. Workflow
    3D View of PDB structures
    PDB Cheminformatics 3D
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    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
  19. Workflow
    Reproducible Variant Prioritization
    Bioinformatics Life Sciences Genetic Variation
    Finding disease-causal variants among large amounts of present variants remains a major challenge in next-generation sequencing e…
    knime > Life Sciences > Bioinformatics > Variant_Prioritization
    1
  20. 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