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.
Mineral name Mineral formula CurlySMILES notation mindat.org
Coloradoite HgTe {*HgTe} min-1110
Azurite Cu3(CO3)2(OH)2 {*Cu3(CO3)2(OH)2} min-447
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.
A hydrated mineral is encoded as addition product via component notations. The additional component, water, is SMILES-encoded: O. Examples:
Mineral name Mineral formula CurlySMILES notation mindat.org
Monohydrocalcite CaCO3·H2O {*CaCO3}.O min-2758
Chalconatronite Na2Cu(CO3)2·3H2O {*Na2Cu(CO3)2}.O{3} min-954
Notice that {*Na2Cu(CO3)2}.O{3} is a shorthand for {*Na2Cu(CO3)2}.O.O.O.
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:
Calcium carbonate mineral CurlySMILES notation mindat.org
Aragonite {*CaCO3}{crmin=aragonite;spg=Pmcn} min-307
Calcite {*CaCO3}{crmin=calcite;spg=R-3c} min-859
Vaterite {*CaCO3}{crmin=vaterite;spg=P6_3/mmc} min-4161
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[1] 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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