public void TestInchi2InchiHydrogen()
{
// START SNIPPET: inchi2inchi-hydrogen
// Input InChI with fixed-hydrogen layer
string inchiIn = "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/"
+ "t2-/m0/s1/f/h5H";
//
NInchiOutput output = NInchiWrapper.GetInchiFromInchi(
new NInchiInputInchi(inchiIn));
string inchiOut = output.InChI;
// Output InChI:
// InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
// END SNIPPET: inchi2inchi-hydrogen
}
public void TestInchi2InchiCompress()
{
// START SNIPPET: inchi2inchi-compress
string inchi = "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)";
//
// Compress InChI
NInchiOutput cout = NInchiWrapper.GetInchiFromInchi(
new NInchiInputInchi(inchi, "-compress"));
string compressedInchi = cout.InChI;
// compressedInchi = InChI=1/C3H7NO2/cABBCC/hB1D2A3,1EF
//
// Uncompress InChI
NInchiOutput ucout = NInchiWrapper.GetInchiFromInchi(
new NInchiInputInchi(compressedInchi));
string uncompressedInchi = ucout.InChI;
// uncompressedInchi = InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
// END SNIPPET: inchi2inchi-compress
}
