static void Demo()
{
var toluene = RWMol.MolFromSmiles("Cc1ccccc1");
var mol1 = RWMol.MolFromMolFile(Path.Combine("Data", "input.mol"));
var stringWithMolData = new StreamReader(Path.Combine("Data", "input.mol")).ReadToEnd();
var mol2 = RWMol.MolFromMolBlock(stringWithMolData);
using (var suppl = new SDMolSupplier(Path.Combine("Data", "5ht3ligs.sdf")))
{
while (!suppl.atEnd())
{
var mol = suppl.next();
if (mol == null)
{
continue;
}
Console.WriteLine(mol.getAtoms().Count);
using (var maccs = RDKFuncs.MACCSFingerprintMol(mol))
{
Console.WriteLine(ToString(maccs));
}
}
}
using (var gzsuppl = new ForwardSDMolSupplier(new gzstream("Data/actives_5ht3.sdf.gz")))
{
while (!gzsuppl.atEnd())
{
var mol = gzsuppl.next();
if (mol == null)
{
continue;
}
Console.WriteLine(mol.getAtoms().Count);
using (var maccs = RDKFuncs.MACCSFingerprintMol(mol))
{
Console.WriteLine(ToString(maccs));
}
}
}
}
// TODO: Add strictParsing
public static RWMol MolFromMolFile(string molFileName, bool sanitize = true, bool removeHs = true)
{
return(RWMol.MolFromMolFile(molFileName, sanitize, removeHs));
}
