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.

- This node has no views

- No workflows found

- No links available

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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:

v5.1

A zipped version of the software site can be downloaded here.

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud
or on-premises – with our brand new **NodePit Runner**.

Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to mail@nodepit.com, follow @NodePit on Twitter, or chat on Gitter!

**Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.**