A miscellaneous interest annotation is indicated by a two-character
miscellaneous interest annotation marker
(MIAM). MIAM annotations can be used to
enhance molecule and material encodings by various details. MIAMS
and their purpose are given in the following table.
MIAM |
Meaning and usage |
__ |
blank marker
(“double underscore”),
used to indicate that any additional information is
directly given in the annotation dictionary (for example,
see notation enhancement by
name, acronym and code)
|
AD |
adsorption or adlayer:
description of the adsorption of a molecule to a
surface; note that covalent bonding (grafting) to as well as
atom-specific interaction with a material
surface is encoded with an annotation marked by
-| or ~|, respectively
|
AN |
anchoring or grafting:
description of attachment to a solid material
|
CH |
charge information
applying to the overall structure
|
CT |
coating information
applying to solid materials
|
EX |
extracted
applying to a chemical species extracted from a material
by an extracting agent
|
IM |
impurity, dopant
or embedded substance contained in annotated
structure |
MO |
modification
applying to annotated material
|
SD |
stereodescription: stereochemical details other than those
provided with the stereodescriptive annotations
D, E,
L, R,
S, and Z,
for example, distinction between helical enantiomers
|
SP |
spin-of-proton description,
typically used in combination with a
isp dictionary entry
|
VA |
vacancy,
vacant lattice site in crystal (see
CurlySMILES encoding of vacant lattice sites)
|
@* |
enclosure by a bulk material or matrix
(inverse of IM, switching focus from
the bulk to the impurity or dopant)
|
@= |
intercalated in a host matrix or between (supra-)molecules
|
@: |
enclosure by a polyhedral molecule (cage molecule) as, for example,
one or more atoms in a fullerene (endohedral fullerenes)
|
|| |
solid-solid interface or contact
|
:: |
fluid-fluid interface or contact
|
|: |
solid-fluid interface or contact
|
:| |
fluid-solid interface or contact
|
|
Reference
A. Drefahl:
CurlySMILES: a chemical language
to customize and annotate encodings of molecular and
nanodevice structures
.
J. Cheminf.
2011, 3:1;
doi:
10.1186/1758-2946-3-1
.
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