public bool CheckRow(Dictionary <string, string> row, Compound pubChem, CompoundData kegg)
{
var rowFormula = row["formula"];
var rowCas = row["cas"];
var rowMass = (int)double.Parse(row["mass"]);
var pubFormula = "";
var pubMass = 0.0;
if (pubChem != null)
{
pubFormula = pubChem.findProp("Molecular Formula").sval;
pubMass = pubChem.findProp("MonoIsotopic").fval;
}
if (kegg != null)
{
var keggFormula = kegg.Formula;
var keggExactMass = kegg.ExactMass;
var keggCas = kegg.OtherId("CAS");
return(rowFormula == keggFormula &&
rowFormula == pubFormula &&
rowCas == keggCas &&
rowMass == (int)keggExactMass &&
rowMass == (int)pubMass);
}
return(rowFormula == pubFormula &&
rowMass == (int)pubMass);
}
private string printKegg(CompoundData k)
{
if (k != null)
{
return($"{"KEGG",10}{k.KeggId,10}" +
$"{(int)k.ExactMass,20}" +
$"{k.Formula,20}{k.OtherId("CAS"),20}\n");
}
return("No Kegg\n");
}