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Method mf_total belongs to class
Notation, the core class for managing
a CurlySMILES notation. A call to
mf_total returns the brutto
molecular formula derived from all components of a
CurlySMILES notation. The formula format is based on the Hill convention,
writing C first, H second, and then all other chemical elements in
alphabetical order of their atomic symbols. A stoichiometric integer,
if greater than 1, follows the symbol. A cation or anion formula,
ends with an appended charge notation,
(n+) or
(n-), respectively, where
n > 0.
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Module file:
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csm_notation.py
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Method:
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mf_total()
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Argument:
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no argument
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Return:
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sMF, a string
with the brutto molecular formula or None,
if any one of the components does not evalaute to a molecular formula
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Example 1:
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Cobalt(II) nitrate hexahydrate,
Co(NO3)2·H2O |
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sNotation = "[Co+2].[O-]N(=O)=O{2}.O{6}"
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| Result: |
sMF = "H12CoN2O12" |
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