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If requested, supply atom index as atom classes #2539

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If requested, supply atom index as atom classes #2539

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8 changes: 7 additions & 1 deletion src/formats/smilesformat.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -2734,7 +2734,7 @@ namespace OpenBabel {

if (atom->GetFormalCharge() != 0 // charged elements
|| (options.isomeric && atom->GetIsotope()) // isotopes
|| (options.showatomclass && atom->HasData("Atom Class")) ) // If the molecule has Atom Class data and -xa option set and atom has data
|| (options.showatomclass) ) // If the molecule has Atom Class data and -xa option set and atom has data
bracketElement = true;

const char* stereo = nullptr;
Expand Down Expand Up @@ -2897,6 +2897,12 @@ namespace OpenBabel {
buffer += tchar;
}
}
} else {
// If atom class is not set, use the atom index
buffer += ':';
char tchar[12]; // maxint has 10 digits
snprintf(tchar, 12, "%d", atom->GetIdx());
buffer += tchar;
}
}

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