Elemental Analysis

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JCAtomCount

Returns the number of atoms in the molecule including hydrogens. The number of atoms having different type can be counted as well, if the atomic number of atom is specified.

JCHeavyAtomCount

Returns the number of heavy atoms in the molecule.

JCComposition

Returns the elemental composition given in weight percentage (w/w %) calculated from the atomic masses.

JCDotDisconnectedFormula

Returns the chemical formula of the molecule(s) separating fragment formulas by dots (e.g. salts, counterions, solvent molecules etc. are present).

JCDotDisconnectedIsotopeFormula

Returns the chemical formula of the molecule separating fragment formulas by dots and listing isotopes separately.

JCExactMass

Returns the monoisotopic mass calculated from the weights of the most abundant natural isotopes of the elements.

JCIsotopeComposition

Returns the elemental composition, listing isotopes separately (w/w %).

JCIsotopeFormula

Returns the chemical formula of the molecule listing isotopes separately according to the Hill system.

JCMass

Returns the average molecular mass calculated from the standard atomic weights.

JCMolFormula

Returns the chemical formula of the molecule according to the Hill system: the number of carbon atoms is indicated first, the number of hydrogen atoms next (including deuterium and tritium when using D and T symbols), and then the number of all other chemical elements subsequently, in alphabetical order. When the formula contains no carbon, all the elements, including hydrogen, are listed alphabetically.

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