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A significant number of minerals can be
encoded in CurlySMILES by using the
stoichiometric
formula notation
(SFN)
format. The following tables includes examples demonstrating
derivation of the CurlySMILES notation: the mineral formula
is placed between “{*”
and “}” while the subscript
numerals enter the line notation freed from their markup.
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Mineral name
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Mineral formula
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CurlySMILES notation
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mindat.org
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Coloradoite
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HgTe
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{*HgTe}
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min-1110
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Azurite
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Cu3(CO3)2(OH)2
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{*Cu3(CO3)2(OH)2}
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min-447
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Formula and mineral name can be combined in CurlySMILES.
For example, the notation
{*HgTe}{crmin=coloradoite}
specifies HgTe as a crystalline
material with mineral name
“coloradoite.”
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A hydrated mineral is encoded as addition
product via component notations. The additional component,
water, is SMILES-encoded: O. Examples:
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Mineral name
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Mineral formula
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CurlySMILES notation
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mindat.org
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Monohydrocalcite
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CaCO3·H2O
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{*CaCO3}.O
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min-2758
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Chalconatronite
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Na2Cu(CO3)2·3H2O
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{*Na2Cu(CO3)2}.O{3}
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min-954
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Notice that {*Na2Cu(CO3)2}.O{3}
is a shorthand for {*Na2Cu(CO3)2}.O.O.O.
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Polymorphs of minerals with the same composition
(same SFN) can be distinguished by including the polymorph name
and/or the space group (see key spg), as illustrated for calcium carbonate minerals:
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Calcium carbonate mineral
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CurlySMILES notation
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mindat.org
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Aragonite
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{*CaCO3}{crmin=aragonite;spg=Pmcn}
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min-307
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Calcite
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{*CaCO3}{crmin=calcite;spg=R-3c}
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min-859
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Vaterite
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{*CaCO3}{crmin=vaterite;spg=P6_3/mmc}
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min-4161
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