Method atoms_charge_compnt belongs to
class Notation, the core class for managing
a CurlySMILES notation.
Module:
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csm_notation.py
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Method:
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atoms_charge_compnt(iCompnt)
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Argument:
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iCompnt (index of component);
type: integer;
values: 1,
2,..., or
nCompnt
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Return:
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lstCharge, a list
with negative or positive integers or 0 depending on the value of the
formal charge associated with an atom. The integers occur in the order
of the corresponding atomic symbols in the component notation.
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Example:
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For the CurlySMILES notation of ethylammonium benzoate
___
sNotation = 'CC[NH3+].[O-]C(=O)c1ccccc1'
the calls
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lstCharge1 = oNotation.atoms_aromat_compnt(1)
___
lstCharge2 = oNotation.atoms_aromat_compnt(2)
make the assignments
___
lstCharge1 = [0,0,1]
___
lstCharge2 = [-1,0,0,0,0,0,0,0,0]
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