public static QueryAtomContainer CreateSymbolChargeIDQueryContainer(IAtomContainer container)
{
var queryContainer = new QueryAtomContainer();
for (int i = 0; i < container.Atoms.Count; i++)
{
queryContainer.Atoms.Add(new SymbolChargeIDQueryAtom(container.Atoms[i]));
}
foreach (var bond in container.Bonds)
{
int index1 = container.Atoms.IndexOf(bond.Begin);
int index2 = container.Atoms.IndexOf(bond.End);
if (bond.IsAromatic)
{
var qbond = new QueryBond(queryContainer.Atoms[index1],
queryContainer.Atoms[index2],
ExprType.IsAromatic);
queryContainer.Bonds.Add(qbond);
}
else
{
QueryBond qbond = new QueryBond(queryContainer.Atoms[index1],
queryContainer.Atoms[index2],
ExprType.Order,
bond.Order.Numeric())
{
Order = bond.Order // backwards compatibility
};
queryContainer.Bonds.Add(qbond);
}
}
return(queryContainer);
}
/// <summary>
/// Create a query from a molecule and a provided set of expressions. The
/// molecule is converted and any features specified in the <paramref name="opts"/>
/// will be matched.
/// </summary>
/// <remarks>
/// A good starting point is the following options:
/// <include file='IncludeExamples.xml' path='Comments/Codes[@id="NCDK.Isomorphisms.Matchers.QueryAtomContainer_Example.cs+Create1"]/*' />
/// Specifying <see cref="ExprType.Degree"/> (or <see cref="ExprType.TotalDegree"/> +
/// <see cref="ExprType.ImplicitHCount"/>) means the molecule will not match as a
/// substructure.
/// <include file='IncludeExamples.xml' path='Comments/Codes[@id="NCDK.Isomorphisms.Matchers.QueryAtomContainer_Example.cs+Create2"]/*' />
/// The <see cref="ExprType.RingBondCount"/> property is useful for locking in
/// ring systems. Specifying the ring bond count on benzene means it will
/// not match larger ring systems (e.g. naphthalenee) but can still be
/// substituted.
/// <include file='IncludeExamples.xml' path='Comments/Codes[@id="NCDK.Isomorphisms.Matchers.QueryAtomContainer_Example.cs+Create3"]/*' />
/// Note that <see cref="ExprType.FormalCharge"/>,
/// <see cref="ExprType.ImplicitHCount"/>, and <see cref="ExprType.Isotope"/> are ignored
/// if <see langword="null"/>. Explicitly setting these to zero (only required for Isotope from
/// SMILES) forces their inclusion.
/// <include file='IncludeExamples.xml' path='Comments/Codes[@id="NCDK.Isomorphisms.Matchers.QueryAtomContainer_Example.cs+Create4"]/*' />
/// Please note not all <see cref="ExprType"/>s are currently supported, if you
/// require a specific type that you think is useful please open an issue.
/// </remarks>
/// <param name="mol">the molecule</param>
/// <param name="opts">set of the expr types to match</param>
/// <returns>the query molecule</returns>
public static QueryAtomContainer Create(IAtomContainer mol, params ExprType[] opts)
{
var optset = new HashSet <ExprType>(opts);
var query = new QueryAtomContainer();
var mapping = new CDKObjectMap();
var stereos = new Dictionary <IChemObject, IStereoElement <IChemObject, IChemObject> >();
foreach (var se in mol.StereoElements)
{
stereos[se.Focus] = se;
}
var qstereo = new List <IStereoElement <IChemObject, IChemObject> >();
foreach (var atom in mol.Atoms)
{
var expr = new Expr();
// isotope first
if (optset.Contains(ExprType.Isotope) && atom.MassNumber != null)
{
expr.And(new Expr(ExprType.Isotope, atom.MassNumber.Value));
}
if (atom.AtomicNumber != 0)
{
if (atom.IsAromatic)
{
if (optset.Contains(ExprType.AromaticElement))
{
expr.And(new Expr(ExprType.AromaticElement,
atom.AtomicNumber));
}
else
{
if (optset.Contains(ExprType.IsAromatic))
{
if (optset.Contains(ExprType.Element))
{
expr.And(new Expr(ExprType.AromaticElement,
atom.AtomicNumber));
}
else
{
expr.And(new Expr(ExprType.IsAromatic));
}
}
else if (optset.Contains(ExprType.Element))
{
expr.And(new Expr(ExprType.Element,
atom.AtomicNumber));
}
}
}
else
{
if (optset.Contains(ExprType.AliphaticElement))
{
expr.And(new Expr(ExprType.AliphaticElement,
atom.AtomicNumber));
}
else
{
if (optset.Contains(ExprType.IsAliphatic))
{
if (optset.Contains(ExprType.Element))
{
expr.And(new Expr(ExprType.AliphaticElement,
atom.AtomicNumber));
}
else
{
expr.And(new Expr(ExprType.IsAliphatic));
}
}
else if (optset.Contains(ExprType.Element))
{
expr.And(new Expr(ExprType.Element,
atom.AtomicNumber));
}
}
}
}
if (optset.Contains(ExprType.Degree))
{
expr.And(new Expr(ExprType.Degree, atom.Bonds.Count));
}
if (optset.Contains(ExprType.TotalDegree))
{
expr.And(new Expr(ExprType.Degree, atom.Bonds.Count + atom.ImplicitHydrogenCount.Value));
}
if (optset.Contains(ExprType.IsInRing) ||
optset.Contains(ExprType.IsInChain))
{
expr.And(new Expr(atom.IsInRing ? ExprType.IsInRing : ExprType.IsInChain));
}
if (optset.Contains(ExprType.ImplicitHCount))
{
expr.And(new Expr(ExprType.ImplicitHCount));
}
if (optset.Contains(ExprType.RingBondCount))
{
int rbonds = 0;
foreach (var bond in mol.GetConnectedBonds(atom))
{
if (bond.IsInRing)
{
rbonds++;
}
}
expr.And(new Expr(ExprType.RingBondCount, rbonds));
}
if (optset.Contains(ExprType.FormalCharge) && atom.FormalCharge != null)
{
expr.And(new Expr(ExprType.FormalCharge, atom.FormalCharge.Value));
}
if (stereos.TryGetValue(atom, out IStereoElement <IChemObject, IChemObject> se) &&
se.Class == StereoClass.Tetrahedral &&
optset.Contains(ExprType.Stereochemistry))
{
expr.And(new Expr(ExprType.Stereochemistry, (int)se.Configure));
qstereo.Add(se);
}
var qatom = new QueryAtom(expr);
// backward compatibility for naughty methods that are expecting
// these to be set for a query!
if (optset.Contains(ExprType.Element) ||
optset.Contains(ExprType.AromaticElement) ||
optset.Contains(ExprType.AliphaticElement))
{
qatom.Symbol = atom.Symbol;
}
if (optset.Contains(ExprType.AromaticElement) ||
optset.Contains(ExprType.IsAromatic))
{
qatom.IsAromatic = atom.IsAromatic;
}
mapping.Add(atom, qatom);
query.Atoms.Add(qatom);
}
foreach (var bond in mol.Bonds)
{
var expr = new Expr();
if (bond.IsAromatic &&
(optset.Contains(ExprType.SingleOrAromatic) ||
optset.Contains(ExprType.DoubleOrAromatic) ||
optset.Contains(ExprType.IsAromatic)))
{
expr.And(new Expr(ExprType.IsAromatic));
}
else if ((optset.Contains(ExprType.SingleOrAromatic) ||
optset.Contains(ExprType.DoubleOrAromatic) ||
optset.Contains(ExprType.AliphaticOrder)) && !bond.IsAromatic)
{
expr.And(new Expr(ExprType.AliphaticOrder, bond.Order.Numeric()));
}
else if (bond.IsAromatic && optset.Contains(ExprType.IsAliphatic))
{
expr.And(new Expr(ExprType.IsAliphatic));
}
else if (optset.Contains(ExprType.Order))
{
expr.And(new Expr(ExprType.Order, bond.Order.Numeric()));
}
if (optset.Contains(ExprType.IsInRing) && bond.IsInRing)
{
expr.And(new Expr(ExprType.IsInRing));
}
else if (optset.Contains(ExprType.IsInChain) && !bond.IsInRing)
{
expr.And(new Expr(ExprType.IsInChain));
}
if (stereos.TryGetValue(bond, out IStereoElement <IChemObject, IChemObject> se) &&
optset.Contains(ExprType.Stereochemistry))
{
expr.And(new Expr(ExprType.Stereochemistry, (int)se.Configure));
qstereo.Add(se);
}
var qbond = new QueryBond(mapping.Get(bond.Begin), mapping.Get(bond.End), expr);
// backward compatibility for naughty methods that are expecting
// these to be set for a query!
if (optset.Contains(ExprType.AliphaticOrder) ||
optset.Contains(ExprType.Order))
{
qbond.Order = bond.Order;
}
if (optset.Contains(ExprType.SingleOrAromatic) ||
optset.Contains(ExprType.DoubleOrAromatic) ||
optset.Contains(ExprType.IsAromatic))
{
qbond.IsAromatic = bond.IsAromatic;
}
mapping.Add(bond, qbond);
query.Bonds.Add(qbond);
}
foreach (var se in qstereo)
{
query.StereoElements.Add((IStereoElement <IChemObject, IChemObject>)se.Clone(mapping));
}
return(query);
}
