Exemplo n.º 1
0
 public SmilesParser(IChemObjectBuilder builder, bool kekulise = true, bool strict = false)
 {
     this.builder   = builder;
     this.beamToCDK = new BeamToCDK(builder);
     this.Kekulise  = kekulise;
     this.Strict    = strict;
 }
Exemplo n.º 2
0
        IAtomContainer Convert(string smi)
        {
            BeamToCDK g2c = new BeamToCDK(CDK.Builder);
            Graph     g   = Graph.FromSmiles(smi);

            return(g2c.ToAtomContainer(g, false));
        }
Exemplo n.º 3
0
 public SmilesParser(IChemObjectBuilder builder, bool kekulise)
 {
     this.builder   = builder;
     this.beamToCDK = new BeamToCDK(builder);
     this.Kekulise  = kekulise;
 }