static INativeMolMx GetCdkMolInstance()
{
if (i == null) // get instance if not done yet
i = CdkMolFactory.NewCdkMol();
return i;
}
/// <summary>
/// Set substructure search query molecule
/// </summary>
/// <param name="cs"></param>
public void SetSSSQueryMolecule(
MoleculeMx cs)
{
QueryMol = cs.Clone();
SSSQueryMol = CdkMolFactory.NewCdkMol(cs);
CdkMolUtil.SetSSSQueryMolecule(SSSQueryMol);
return;
}
/// <summary>
/// Do a SSS using the predefined query molecule and supplied target molecule
/// </summary>
/// <returns></returns>
public bool IsSSSMatch(MoleculeMx cs)
{
if (QueryMol == null || cs.IsBiopolymerFormat) // fix later
{
return(false);
}
TargetMol = cs;
SSSTargetMol = CdkMolFactory.NewCdkMol(cs);
bool b = CdkMolUtil.IsSSSMatch(SSSTargetMol);
return(b);
}
/// <summary>
/// Set full structure search query molecule
/// </summary>
/// <param name="cs"></param>
public void SetFSSQueryMolecule(
MoleculeMx cs)
{
if (cs.IsBiopolymerFormat) // fix later
{
QueryMol = cs;
return;
}
QueryMol = cs.Clone();
FSSQueryMol = CdkMolFactory.NewCdkMol(cs);
CdkMolUtil.SetFSSQueryMolecule(FSSQueryMol);
return;
}
/// <summary>
/// Perform a substructure search
/// </summary>
/// <param name="query"></param>
/// <param name="target"></param>
/// <returns></returns>
public bool IsSSSMatch(
MoleculeMx query,
MoleculeMx target)
{
if (query.IsBiopolymerFormat || target.IsBiopolymerFormat) // fix later
{
return(false);
}
QueryMol = query;
SSSQueryMol = CdkMolFactory.NewCdkMol(query);
SSSTargetMol = CdkMolFactory.NewCdkMol(target);
bool b = CdkMolUtil.IsSSSMatch(SSSQueryMol, SSSTargetMol);
return(b);
}
/// <summary>
/// Do a SSS using the predefined query molecule and supplied target molecule
/// </summary>
/// <returns></returns>
public bool IsFSSMatch(MoleculeMx cs)
{
if (MoleculeMx.IsUndefined(QueryMol) || MoleculeMx.IsUndefined(cs))
{
return(false);
}
if (cs.IsBiopolymerFormat)
{
return(IsFSSMatch(QueryMol, cs));
}
TargetMol = cs;
FSSTargetMol = CdkMolFactory.NewCdkMol(cs);
bool b = CdkMolUtil.IsFSSMatch(FSSTargetMol);
return(b);
}
/// <summary>
/// Do a similarity match
/// </summary>
/// <param name="query"></param>
/// <param name="target"></param>
/// <returns></returns>
public bool FullStructureMatch(
MoleculeMx query,
MoleculeMx target,
string switches)
{
bool newQuery = (QueryMol == null || QueryMol.PrimaryValue != query.PrimaryValue);
if (newQuery)
{
QueryMol = query.Clone();
SSSQueryMol = CdkMolFactory.NewCdkMol(query);
}
SSSTargetMol = CdkMolFactory.NewCdkMol(target);
bool b = CdkMolUtil.FullStructureMatch(SSSQueryMol, SSSTargetMol, switches);
return(b);
}