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CurlySMILES applies the SMILES syntax to encode
nuclides in the case of a single-integer
isotopical label specifying the
nucleon number (total number of protons
and neutrons of an atom). Uranium-235,
for example, has the notation Further, CurlySMILES provides the key ila to encode nuclides, which are labeled in a more complex way. A dictionary entry with key ila can occur in a molecular detail annotation that begins with the !a marker. The following table describes the different formats in which values can be associated with ila to specify isotopes and isotope-based compositions. |
| Specification Type | Description, Format and Examples | ||||
| Specific isomer | An isomer is a nuclide in a state of
particular nuclear binding energy. Respective labels consists
of the nucleon number followed by a lower case letter specifing
an isomer;
g for ground state and
m for metastable (excited) state
(may be followed by an integer for sub-specification):
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| Label range | Set of isotopes specified by a contiguous
sequence of nucleon numbers given in range format
(two integers separated by a dash):
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| Label list | Set of isotopes specified as a comma-separated
list of labels in any of the formats given in the previous descriptions:
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| Natural ratio |
Naturally occurring abundance ratio of the isotopes of an element:
[Se]. The
annotated notation is meaningful in a context, in which
natural abundance characteristic is important.
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Format of an annotation:
{AMk1=v1;k2=v2;...;kn=vn}
where
AM is an annotion marker,
and
ki=vi is a key/value pair.
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