Geometry in JChem for Office

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

    AliphaticAtomCount

    Returns the number of atoms in the molecule having no aromatic bond (excluding hydrogens).

    AliphaticBondCount

    Returns the number of non-aromatic bonds in the molecule (excluding bonds of hydrogen atoms).

    AliphaticRingCount

    Returns the number of those rings in the molecule, which have non-aromatic bonds (SSSR based).

    AromaticAtomCount

    Returns number of atoms in the molecule having aromatic bonds.

    AromaticBondCount

    Returns the number of aromatic bonds in the molecule.

    AromaticRingCount

    Returns the number of aromatic rings in the molecule. This number is calculated from the smallest set of smallest aromatic rings (SSSAR), which might contain rings that are not part of the standard SSSR ring set. As a consequence, the sum of the aliphatic ring count and the aromatic ring count can sometimes be greater than the ring count value. The difference is the sign of a macroaromatic ring system.

    AsymmetricAtomCount

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

    BalabanIndex

    Returns the Balaban distance connectivity of the molecule, which is the average distance sum connectivity.

    BondCount

    Returns the number of bonds in the molecule including hydrogens.

    CarboRingCount

    Returns the number of those rings in the molecule, which contain carbon atoms only.

    ChainAtomCount

    Returns the number of chain atoms (non-ring atoms excluding hydrogens).

    ChainBondCount

    Returns the number of chain bonds (non-ring bonds excluding bonds of hydrogen atoms).

    ChiralCenterCount

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

    ConnectedGraph

    Returns TRUE if the input molecule graph is connected.

    CyclomaticNumber

    Returns the smallest number of bonds that must be removed such that no circuit remains. Also known as circuit rank.

    DreidingEnergy

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

    FusedRingCount

    Returns the number of fused rings in the molecule (having common bonds).

    FusedAliphaticRingCount

    Returns the number of aliphatic rings having common bonds with other rings.

    FusedAromaticRingCount

    Returns the number of aromatic rings having common bonds with other rings.

    HararyIndex

    Returns the half-sum of the off-diagonal elements of the reciprocal molecular distance matrix of the molecule.

    HeteroAromaticRingCount

    Returns number of aromatic heterocycles in the molecule.

    HeteroRingCount

    Returns the number of those rings in the molecule, which contain heteroatoms.

    HyperWienerIndex

    Returns a variant of the Wiener index.

    LargestRingSize

    Returns the size of the largest ring in the molecule.

    LargestRingSystemSize

    Returns the size of the largest ring system in the input molecule.

    MaximalProjectionArea

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

    MaximalProjectionRadius

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

    MaxZ

    Returns the maximum z coordinate of the bounding box.

    MinimalProjectionArea

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

    MinimalProjectionRadius

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

    MinZ

    Returns the minimum z coordinate of the bounding box.

    MolecularVolume

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

    PlattIndex

    Returns the sum of the edge degrees of a molecular graph.

    RandicIndex

    Returns the harmonic sum of the geometric means of the node degrees for each edge.

    RingAtomCount

    Returns number of ring atoms.

    RingBondCount

    Returns the number of ring bonds.

    RingCount

    Returns the number of rings in the molecule. This calculation is based on SSSR (Smallest Set of Smallest Rings).

    RingSystemCount

    Returns the number of ring systems in the input molecule.

    RotatableBondCount

    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.

    SmallestRingSize

    Returns the size of the smallest ring in the molecule.

    SmallestRingSystemSize

    Returns the size of the smallest ring system in the input molecule.

    SzegedIndex

    The Szeged index extends the Wiener index for cyclic graphs by counting the number of atoms on both sides of each bond (those atoms only which are nearer to the given side of the bond than to the other), and sum these counts.