public SmilesParser(IChemObjectBuilder builder, bool kekulise = true, bool strict = false)
{
this.builder = builder;
this.beamToCDK = new BeamToCDK(builder);
this.Kekulise = kekulise;
this.Strict = strict;
}
IAtomContainer Convert(string smi)
{
BeamToCDK g2c = new BeamToCDK(CDK.Builder);
Graph g = Graph.FromSmiles(smi);
return(g2c.ToAtomContainer(g, false));
}
public SmilesParser(IChemObjectBuilder builder, bool kekulise)
{
this.builder = builder;
this.beamToCDK = new BeamToCDK(builder);
this.Kekulise = kekulise;
}