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Molecule Properties

StreamableMOE Extensions for KNIME version 2.4.4.20210128 by Chemical Computing Group ULC.

Calculates basic molecular properties like molecular formula, number of fragments, heavy atoms, carbon, heteroatoms, hydrogens, bonds, selected atoms and molecular weight.

Options

Molecule Field
Field containing the molecules
Molecular formula
Linearized molecular formula
Number of fragments
Number of fragments
Number of heavy atoms
Number of heavy atoms
Number of carbon atoms
Number of carbon atoms
Number of hetero atoms
Number of hetero atoms
Number of hydrogens
Number of hydrogens
Number of bonds
Number of bonds
Number of selected atoms
Number of selected atoms
Molecular weight
Molecular weight
Mass Spec
Mass Spectrum: Calculates the masses and their abundancies. Masses with abundancies below 1% will be skipped.
Atom Count
Total number of atoms including implicit hydrogens.
C,H,N,O,P,S
Count number of carbon, hydrogen, nitrogen, oxygen, phosphorus and sulfur atoms
Non-Organics
Count number of metal and semimetal atoms(excluding silicon)
Halogens
Count number of halogen atoms
Composition
Composition for the elements in the molecule given in mass percent

Input Ports

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Molecules

Output Ports

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Calculated properties

Views

Summary
Displays Runtime Information;

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Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install MOE Extensions for KNIME from the following update site:

KNIME 4.3

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Developers

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