Topology Analysis in JChem for Excel

    The topology analysis functions provide characteristic values related to the topological structure of a molecule.

    For more information regarding this plugin, see the Topological Analysis Plugin.

    JCAliphaticAtomCount

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

    JCAliphaticBondCount

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

    JCBondCount

    Returns the number of bonds in the molecule including hydrogens.

    JCChainAtom

    Returns TRUE if a specified atom of the input molecule is a chain atom (non-ring atoms excluding hydrogens, FALSE otherwise.

    JCChainAtomCount

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

    JCChainBondCount

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

    JCCyclomaticNumber

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

    JCFragmentCount

    Returns the number of fragments (disconnected parts) in the input molecule.

    JCLargestFragmentStructure

    Returns the structure of the largest fragment in the cell. The calculation is based on the number of atoms.

    JCStericEffectIndex

    Calculates the steric effect index of an atom.

    JCPSA

    Returns the polar surface area (PSA), which is formed by polar atoms of a molecule. It is a descriptor that shows good correlation with passive molecular transport through membranes, and so allows estimation of transport properties of drugs.