For more information regarding this plugin, see Geometrical Descriptors Plugin.
Return the angle between three predefined atoms in the input molecule.
Returns TRUE if a specified atom of the input molecule is an asymmetric atom, FALSE otherwise.
Returns the number of asymmetric atoms (having four different ligands).
Returns TRUE if a specified atom of the input molecule is a tetrahedral stereogenic center, FALSE otherwise.
Returns the number of tetrahedral stereogenic centers in the input molecule.
Returns TRUE if two predefined atoms are in the same connected component of the input molecule.
Returns TRUE if the input molecule graph is connected.
Returns the dihedral of four predefined atoms in the input molecule.
Returns the distance between two predefined atoms in the input molecule.
Returns the distance degree of a specified atom in the input molecule.
Calculates the energy related to the 3D structure (conformation) of the molecule using Dreiding force field.
Returns the number of heavy atoms in the molecule.
Calculates the maximum of projection areas of the conformer, based on the van der Waals radius (in Å2).
Calculates the radius for the maximal projection area of the conformer (in Å).
Calculates the minimum of projection areas of the conformer, based on the van der Waals radius (in Å2).
Calculates the radius for the minimal projection area of the conformer (in Å).
Calculates the van der Waals volume of the molecule (in Å3).
Returns the maximum z coordinate of the bounding box.
Returns the minimum z coordinate of the bounding box.
Returns the number of rotatable bonds in the molecule. Unsaturated bonds and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides, and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable.
Returns the sum of bond orders and query H atoms of an atom in the specified molecule.