Method aaa_entries_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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aaa_entries_compnt(iCompnt,iAtom)
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Argument:
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iCompnt (index of component);
type: integer;
values: 1,
2,..., or
nCompnt;
iAtom (index of atom)
type: integer;
values: 1,
2,..., or
nAtoms;
Hint: the indices of annotated atoms are obtained with method
aaa_indices_compnt
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Return:
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lstEntries, a
list of pairs, where each pair has the form
[sAM,dict]. The string
sAM holds the two-character annotation marker
or a one-character descriptor. The dictionary contains the key/value pairs
of the annotation dictionary; dict = None, if
no annotation dictionary is provided of if sAM
is a one-character descriptor, which cannot be followed by an
annotation dictionary.
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Example-1:
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For the one-component CurlySMILES notation of
(2R,3R)-2,3,4-trihydroxybutanal (D-erythrose)
___
sNotation = 'O=CC{R}(O)C{R}(O)CO'
the call with iAtom = 3 and
iAtom = 5
___
lstEntries = oNotation.aaa_entries_compnt(1,iAtom)
both make the assignment
___
lstEntries = [ ['R',None] ]
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Example-2:
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For the CurlySMILES notation of a hydrogen-bond benzoic acid dimer
___
sNotation = \
___
'c1ccccc1C(=O)O{!Hi=2#3}.O{!Hi=8#1}C(=O)c1ccccc1'
the call
___
lstEntries = oNotation.aaa_entries_compnt(1,9)
makes the assignment
___
lstEntries = [ ['!H',{'i':'2#3'}] ]
and the call
___
lstEntries = oNotation.aaa_entries_compnt(2,1)
makes the assignment
___
lstEntries = [ ['!H',{'i':'8#1'}] ]
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Example-3:
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For the CurlySMILES notation of (E)-1-n-alkylpropenes,
also named (E)-2-alkenes or (trans)-2-alkenes,
___
sNotation = 'CC=C{E}{+Rbra=0}'
the call
___
lstEntries = oNotation.aaa_entries_compnt(1,3)
makes the assignment
___
lstEntries = [ ['E',None], ['+R',{'bra':'0'}] ]
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