The Geometrical Descriptors Plugin calculates 3D geometric descriptors for a molecule.

- Type
- Dreiding energy: calculates the energy of the 3D structure (conformation) of the molecule using Dreiding force field.
- MMFF94 energy: calculates the energy of the 3D structure (conformation) of the molecule using MMFF94 force field.
- Steric hindrance: calculates steric hindrance of an atom calculated from the covalent radii values and geometrical distances.
- Minimal projection area: calculates the minimum of projection areas of the conformer, based on the van der Waals radius (in Å2).
- Maximal projection area: calculates the maximum of projection areas of the conformer, based on the van der Waals radius (in Å2).
- Minimal projection radius: calculates the radius for the minimal projection area of the conformer (in Å).
- Maximal projection radius: calculates the radius for the maximal projection area of the conformer (in Å).
- Maximal distance perpendicular to the min projection: calculates the maximal extension of the conformer perpendicular to the minimal projection area (in Å).
- Maximal distance perpendicular to the max projection: calculates the maximal extension of the conformer perpendicular to the maximal projection area (in Å).
- van der Waals volume: calculates the van der Waals volume of the conformer (in Å3).

- Energy unit
- Unit of the calculated energy (kcal/mol or kJ/mol).
- Set MMFF94 optimization
- The structure is optimized before MMFF94 energy calculation.
- Set projection optimization
- The structure is optimized before projection area and projection radius calculation(s).
- Calculate for lowest energy conformer
- If molecule is in 2D: the lowest energy conformer is generated if the input molecule is in 2D; 3D input molecules are considered in the given conformation.
- Never: the input molecule is used for calculation.
- Always: the lowest energy conformer is generated (for 3D and 2D molecules as well).

- Optimization limit
- Sets the rigour of convergence for optimization. Stricter convergence means lower gradient limit to reach during optimization. The values can be:
- Very loose
- Normal
- Strict
- Very strict

- Structure column
- The structure column.

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To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.3

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