Method dmat_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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dmat_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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lstDmat,
a list of integers representing
topologocal atom-to-atom distances. The list contains the
integers of the right upper triangle above the main diagonal,
row after row from the top downwards, of the distance matrix.
Hint: The adjacency matrix is obtained from the distance matrix
by changing each entry that differs from one to zero.
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Example:
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For the one-component CurlySMILES notation
___
sNotation = 'CC(C)CO[SiH]{-X}C'
the call
___
lstDmat = oNotation.dmat_compnt(1)
makes the assignment
___
lstDmat = [ 1, 2, 2, 3, 4, 5,
__________________
1, 1, 2, 3, 4,
_____________________
2, 3, 4, 5,
________________________
1, 2, 3,
___________________________
1, 2,
______________________________
1
_____________
]
The list is here presented in a form that makes recognition
of the upper triangle of the distance matrix easy.
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