def formula(gra):
""" graph => formula
"""
gra = automol.graph.explicit(gra)
syms = automol.graph.atom_symbols(gra).values()
fml = _util.formula(syms)
return fml
def to_formula(rdm):
""" formula from an rdkit molecule object
"""
rdm = _rd_chem.AddHs(rdm)
atms = rdm.GetAtoms()
syms = [rda.GetSymbol() for rda in atms]
fml = _util.formula(syms)
return fml
def formula(zma):
""" Generate a stoichiometric formula dictionary from a Z-Matrix.
:param zma: Z-Matrix
:type zma: automol Z-Matrix data structure
:type: dict[str: int]
"""
syms = symbols(zma)
fml = _util.formula(syms)
return fml
def formula(geo):
""" Generate a stoichiometric formula dictionary from a molecular geometry.
:param geo: molecular geometry
:type geo: automol geometry data structure
:type: dict[str: int]
"""
symbs = symbols(geo)
fml = _util.formula(symbs)
return fml
def formula(gra):
""" Generate a stoichiometric formula dictionary from a molecular graph.
:param gra: molecular graph
:type gra: automol graph data structure
:type: dict[str: int]
"""
gra = explicit(gra)
syms = atom_symbols(gra).values()
fml = _util.formula(syms)
return fml
def to_formula(rdm):
""" Generate a molecular formula dictionary from an RDKit molecule object.
:param rdm: molecule object
:type rdm: RDKit molecule object
:rtype: dict[str:int]
"""
rdm = _rd_chem.AddHs(rdm)
atms = rdm.GetAtoms()
syms = [rda.GetSymbol() for rda in atms]
fml = _util.formula(syms)
return fml
def formula(geo):
""" geometry => formula
"""
syms = automol.geom.symbols(geo)
fml = _util.formula(syms)
return fml
def formula(zma):
""" z-matrix => formula
"""
syms = automol.zmatrix.symbols(zma)
fml = _util.formula(syms)
return fml
