Geometry in JChem for Excel

    For more information regarding this plugin, see Geometrical Descriptors Plugin.

    JCAngle

    Return the angle between three predefined atoms in the input molecule.

    JCAsymmetricAtom

    Returns TRUE if a specified atom of the input molecule is an asymmetric atom, FALSE otherwise.

    JCAsymmetricAtomCount

    Returns the number of asymmetric atoms (having four different ligands).

    JCChiralCenter

    Returns TRUE if a specified atom of the input molecule is a tetrahedral stereogenic center, FALSE otherwise.

    JCChiralCenterCount

    Returns the number of tetrahedral stereogenic centers in the input molecule.

    JCConnected

    Returns TRUE if two predefined atoms are in the same connected component of the input molecule.

    JCConnectedGraph

    Returns TRUE if the input molecule graph is connected.

    JCDihedral

    Returns the dihedral of four predefined atoms in the input molecule.

    JCDistance

    Returns the distance between two predefined atoms in the input molecule.

    JCDistanceDegree

    Returns the distance degree of a specified atom in the input molecule.

    JCDreidingEnergy

    Calculates the energy related to the 3D structure (conformation) of the molecule using Dreiding force field.

    JCHeavyAtomCount

    Returns the number of heavy atoms in the molecule.

    JCMaximalProjectionArea

    Calculates the maximum of projection areas of the conformer, based on the van der Waals radius (in Å2).

    JCMaximalProjectionRadius

    Calculates the radius for the maximal projection area of the conformer (in Å).

    JCMinimalProjectionArea

    Calculates the minimum of projection areas of the conformer, based on the van der Waals radius (in Å2).

    JCMinimalProjectionRadius

    Calculates the radius for the minimal projection area of the conformer (in Å).

    JCMolecularVolume

    Calculates the van der Waals volume of the molecule (in Å3).

    JCMaxZ

    Returns the maximum z coordinate of the bounding box.

    JCMinZ

    Returns the minimum z coordinate of the bounding box.

    JCRotatableBondCount

    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.

    JCValence

    Returns the sum of bond orders and query H atoms of an atom in the specified molecule.