Molecular properties

countatoms(mol::GraphMol) -> Dict{Symbol,Int}

Count the number of atoms and return symbol => count dict.

empiricalformula(mol::GraphMol) -> String

Return the empirical formula in Hill system.

hacceptorcount(mol::GraphMol) -> Int

Return the number of hydrogen bond acceptors (N, O and F).

hdonorcount(mol::GraphMol) -> Int

Return the number of hydrogen bond donors (O and N attached to hydrogens).

heavyatomcount(mol::GraphMol) -> Vector{Int}

Return the size $n$ vector of the number of adjacent non-hydrogen atoms within the molecule that have $n$ atoms.

lonepair(mol::GraphMol) -> Vector{Union{Int,Nothing}}

Return the size $n$ vector of the number of lone pairs within the molecule that have $n$ atoms.

Note that implicit hydrogens are available for only organic atoms. The lonepair value of inorganic atoms would be nothing. The result can take negative value if the atom has empty valence shells.

molecularformula(mol::GraphMol) -> String

Return the molecular formula in Hill system.

rotatablecount(mol::GraphMol) -> Int

Return the number of rotatable bonds.