Molecule Properties

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

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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

Views

Summary

Displays Runtime Information;

Workflows

• Compound Filters for Drug DesignKNIME Hub
• Medicinal_chemistry_filters_v0_21KNIME Hub
• MOE 02 - Fragment Based DesignKNIME Hub

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