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Life Sciences Chemoinformatics Education Maximum Common Substructure (MCS) Sketcher Cheminformatics R-Group Decomposition (RGD) Computational Chemistry
  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
    7
    knime
  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
    knime
  3. Workflow
    20220718 Pikairos How to Optimize RDKit Parallelized Substructure Filtering
    RDKit Chunk Loop
    This workflow shows how to combine the "Serial" Chunk Loop nodes with the RDKit Substructure Filtering to balance the workload an…
    pikairos > Public > 20220718 Pikairos How to Optimize Parallelized Substructure Filtering
    2
    pikairos
  4. 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
    1
    knime
  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
    knime
  6. 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
    catherineoleary
  7. Workflow
    20221207 Pikairos Bayesian Classifier for CDPK1 using H20 plugin and Fingerprints
    H2O Fingerprints Molecules
    +2
    This workflow tries to bring an answer to question asked in the KNIME forum thread
    pikairos > Public > 20221207 Pikairos Bayesian Classifier for CDPK1 using H20 plugin and Fingerprints
    0
    pikairos
  8. 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
    catherineoleary
  9. Workflow
    04_Generate_Features
    Apache Spark KNIME Workflow Executor for Apache Spark KWEfAS
    +4
    This is the forth workflow in the PubChem Big Data story.
    knime > Life Sciences > Cheminformatics > ChemistryFPs_vs_BiologyFPs > DataPrep > 04_Generate_Features
    0
    knime
  10. 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
    knime
  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 > 0x_Bonus_R-Group_Decomposition with Enumeration
    0
    knime
  12. 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
    daria.goldmann
  13. 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…
    urbanl > Public > ML Prototyping for Bioactivity Data
    0
    urbanl
  14. 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 > 04_R-Group_Decomposition
    0
    knime
  15. 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
    daria.goldmann
  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…
    catherineoleary > Public > L4-CH Introduction to Working with Chemical Data > solutions > 02_R-Group_Decomposition
    0
    catherineoleary
  17. 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 > 04_R-Group_Decomposition
    0
    knime
  18. 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
    knime
  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
    daria.goldmann
  20. 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
    knime