OpenBabel

This node uses OpenBabel for converting molecules between many different formats. You can either use the bundled version or specify the path to a local installation. Bundled OpenBabel not available for Mac

Options

Path to babel executable

Specify the path to the babel executable here.

Use bundled babel executable

If you want to use the babel executable bundled with KNIME instead of a manually installed version, check this option.

Column with molecules

The column in the input data table that contains the molecules.

Molecule input format

The input format of the molecules.

Molecule output format

The output format of the molecules.

Optional parameters

Optional parameters that are passed to the OpenBabel executable.

Append a new column

Append a new column with the converted molecules instead of replacing them. Enter the new name of the append column in the textfield.

Views

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Workflows

• 05_DrugBank_Network_analysisKNIME Hub
• 4D-QSAR Docking of ChEMBL LigandsKNIME Hub
• 4D-QSAR Docking Selected COVID-19 DrugsKNIME Hub
• 4D-QSAR ML Both Binding and 2D FeaturesKNIME Hub
• 4D-QSAR ML Both Binding and 2D FeaturesKNIME Hub
• Assessment of Vina for SARS-CoV-2 Main ProteaseKNIME Hub
• Assessment of Vina for SARS-CoV-2 Main ProteaseKNIME Hub
• Biological Target ProfileKNIME Hub
• Cheminformatics Meta-AnalysisKNIME Hub
• consensus_docking2KNIME Forum
• CrashingMolsKNIME Forum
• openbabel_lin_vs_winKNIME Forum
• openbabel-binary-exampleKNIME Forum
• PSW-Designer_v1.0_LinuxKNIME Hub
• PSW-Designer_v1.0_MacKNIME Hub
• QSAR ML Only 2D FeaturesKNIME Hub
• QSAR ML Prediction Only 2D FeaturesKNIME Hub
• SBDD with Gnina v2KNIME Hub
• USPTO_Yield_Conversion_Lowe_SchwallerKNIME Hub

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Developers