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Molecule Properties

Community NodesIndigo 2Properties
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Create new columns holding molecular properties, computed for each structure. The computations are based on the Indigo toolkit and include number of heavy atoms, molecular weight, number of aromatic atoms, and others.

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Node details

Input ports
  1. Type: Table
    Input data
    Table containing molecule structures.
Output ports
  1. Type: Table
    Output data
    As input but with additional columns (one for each calculated property).
  2. Type: Table
    Invalid data
    Rows with invalid data: data cannot be translated into Indigo object.

Extension

The Molecule Properties node is part of this extension:

  1. Go to item

Related workflows & nodes

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  2. Go to item
  3. Go to item

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