The spreadsheet also has access to a number of chemistry functions. All of
these functions are evaluated on a single row in the spreadsheet at a time.
These functions are as follows:
- mw Molecular weight.
- Num Atoms - Number of atoms in the molecule.
- Num Bonds - number of bonds in the molecule.
- Carbon-Hetero ratio - the ratio of carbons to hetero atoms in the molecule. Returns -1 if there are no carbons.
- Energy - The molecular energy of the molecule as specified in the input file.
- Actual Charge - The sum of the partial charges on all atoms as specified in the input file.
- Formal Charge - The sum of the formal charges on all atoms.
- Halide Count - The number of halogen atoms in the molecule.
- Num Carbons - The number of carbon atoms in the molecule.
- Num Formal Charges - The number of more atoms with a specified formal charge.
- Num Heavy Atoms - The number of heavy atoms (non hydrogen) in the molecule.
- Num Hetero Atoms - The number of hetero atoms in the molecule.
- Num Hydrogens - The number of hydrogen atoms in the molecule.
- Num Rigid Bonds - The number of rigid bonds in the molecule.
- Nom Rotatable Bonds - The number of rotatable bonds in the molecule.
- Num Chiral Atoms - returns the number of chiral atoms in the molecule.
- Num Chiral Bonds - returns the number of chiral bonds in the molecule.
