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Molecules
Cheminformatics Life Sciences CDK Orientation RDKit
  1. Workflow
    Aligning molecule orientation
    Life Sciences Molecules Orientation
    +1
    This workflow demonstrates how to align molecules according to a substructure, so they are all shown in the same orientation (in …
    knime > Workflow Snippets > Align the orientation of molecules
    0
  2. 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
  3. 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