public void SingleOrDouble()
{
var expr = new Expr(ExprType.AliphaticOrder, 1)
.Or(new Expr(ExprType.AliphaticOrder, 2));
Assert.AreEqual("-,=", Smarts.GenerateBond(expr));
}
public void SingleOrDoubleInRing2()
{
var expr = new Expr(ExprType.IsInRing)
.And(new Expr(ExprType.SingleOrDouble));
Assert.AreEqual("@;-,=", Smarts.GenerateBond(expr));
}
static void Main()
{
IAtomContainer mol = null;
#region 1
if (Smarts.Parse(mol, "[aD3]a-a([aD3])[aD3]"))
{
var smarts = Smarts.Generate(mol);
}
#endregion
{
#region GenerateAtom
var expr = new Expr(ExprType.Degree, 4).And(
new Expr(ExprType.IsAromatic));
var aExpr = Smarts.GenerateAtom(expr);
// aExpr = "[D4a]"
#endregion
}
{
#region GenerateBond
var expr = new Expr(ExprType.True);
var bExpr = Smarts.GenerateBond(expr);
// // bExpr='~'
#endregion
}
{
#region Generate
var qatom1 = new QueryAtom();
var qatom2 = new QueryAtom();
var qbond = new QueryBond();
qatom1.Expression = new Expr(ExprType.IsAromatic);
qatom2.Expression = new Expr(ExprType.IsAromatic);
qbond.Expression = new Expr(ExprType.IsAliphatic);
qbond.SetAtoms(new IAtom[] { qatom1, qatom2 });
mol.Atoms.Add(qatom1);
mol.Atoms.Add(qatom2);
mol.Bonds.Add(qbond);
var smartsStr = Smarts.Generate(mol);
// smartsStr = 'a!:a'
#endregion
}
}