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Rdkit
Life Sciences Chemoinformatics Education Maximum Common Substructure (MCS) Sketcher
+12
  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
    5
  2. Workflow
    Validating KNIME Workflows
    Reproducibility Validation Testing
    +3
    This workflow demonstrates a technique to deploy a model prediction workflow as a web service and to validate that it is doing wh…
    knime > Examples > 50_Applications > 51_Model_Deployment_and_Validation > 01_Deploying_and_Validating_models_as_WebServices
    3
  3. 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
  4. Workflow
    02a_R-Group_Decomposition Bonus material
    RDKit R-Group Decomposition (RGD) Chemoinformatics
    +4
    This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension and the enumeration of the li…
    catherineoleary > Public > L4-CH Introduction to Working with Chemical Data > solutions > 02a_R-Group_Decomposition with Enumeration
    0
  5. Workflow
    02_R-Group_Decomposition
    Maximum Common Substructure (MCS) Sketcher R-Group-Decomposition (RGD)
    +4
    This is an exercise workflow to perform R-Group Decomposition. To complete the workflow follow the instructions in the annotation…
    catherineoleary > Public > L4-CH Introduction to Working with Chemical Data > exercises > 02_R-Group_Decomposition
    0
  6. 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…
    catherineoleary > Public > L4-CH Introduction to Working with Chemical Data > solutions > 02_R-Group_Decomposition
    0
  7. 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_before4.3
    0
  8. Workflow
    View PDB Structures
    Life Sciences RDKit Cheminformatics
    +5
    This workflow allows to interactively explore in 3D the PDB structure with the small molecule ligand. The RCSB PDB is accessed vi…
    knime > Life Sciences > Events > 2020_11_20_KNIME_Summit_RDKit_Workshop > View PDB Structures
    0
  9. Workflow
    02_R-Group_Decomposition
    Maximum Common Substructure (MCS) Sketcher R-Group-Decomposition (RGD)
    +4
    This is an exercise workflow to perform R-Group Decomposition. To complete the workflow follow the instructions in the annotation…
    knime > Life Sciences > Events > 2021_09_13_Vienna_Summer_School > Advanced > exercises > 03_R-Group_Decomposition
    0
  10. Workflow
    Displaying information about fingerprint bits.
    RDKit Fingerprints Visualization
    This workflow demonstrates how to use RDKit functionality to highlight the atoms and bonds involved in a particular fingerprint b…
    greglandrum > Public > RDKit-Examples > Highlighting Fingerprint Bits
    0
  11. Workflow
    02a_R-Group_Decomposition Bonus material
    RDKit R-Group Decomposition (RGD) Chemoinformatics
    +4
    This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension and the enumeration of the li…
    knime > Education > Courses > L4-CH Introduction to Working with Chemical Data > solutions > 02a_R-Group_Decomposition with Enumeration
    0
  12. 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
  13. Workflow
    01_R-Group_Decomposition
    Rdkit Cheminformatics R-group
    This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several ste…
    daria.goldmann > Public > Cheminformatics > 01_R-Group_Decomposition_embed_images
    0
  14. Workflow
    02_R-Group_Decomposition
    Maximum Common Substructure (MCS) Sketcher R-Group-Decomposition (RGD)
    +4
    This is an exercise workflow to perform R-Group Decomposition. To complete the workflow follow the instructions in the annotation…
    knime > Education > Courses > L4-CH Introduction to Working with Chemical Data > exercises > 02_R-Group_Decomposition
    0
  15. 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
  16. 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 > Education > Courses > L4-CH Introduction to Working with Chemical Data > solutions > 02_R-Group_Decomposition
    0
  17. Workflow
    Standardizing Molecular Structures
    Life Sciences Cheminformatics Molecules
    +1
    This workflow snippet shows how to standardize chemical structures in SMILES format using the open-source RDKit nodes. The steps …
    knime > Workflow Snippets > Standardizing Molecular Structures
    0
  18. Workflow
    01_R-Group_Decomposition
    Rdkit Cheminformatics R-group
    This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several ste…
    daria.goldmann > Public > Events > 2020_04_21_RDKit_OnlineSummit > Solutions > 01_R-Group_Decomposition_embed_images
    0
  19. Workflow
    01_R-Group_Decomposition
    Rdkit Cheminformatics R-group
    This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several ste…
    daria.goldmann > Public > Events > 2020_04_21_RDKit_OnlineSummit > Solutions > 01_R-Group_Decomposition
    0
  20. Node / Source
    Fingerprint Reader (deprecated)
    Community Nodes RDKit Fingerprints
    This node can be used to read a FPS file and convert the fingerprint records into knime fingerprints. The format of the .fps file…
    0