private void InitBlock(SmilesGenerator enclosingInstance) { this.enclosingInstance = enclosingInstance; }
/// <summary> Construct a BrokenBond between <code>a1</code> and <code>a2</code> with /// the marker <code>marker</code>. /// /// </summary> /// <param name="marker"> the ring closure marker. (Great comment!) /// </param> /// <param name="a1"> Description of Parameter /// </param> /// <param name="a2"> Description of Parameter /// </param> internal BrokenBond(SmilesGenerator enclosingInstance, IAtom a1, IAtom a2, int marker) { InitBlock(enclosingInstance); this.a1 = a1; this.a2 = a2; this.marker = marker; }
public AnonymousClassComparator(SmilesGenerator enclosingInstance) { InitBlock(enclosingInstance); }
/// <summary> Writes the content from molecule to output. /// /// </summary> /// <param name="molecule"> Molecule of which the data is outputted. /// </param> public virtual void writeMolecule(IMolecule molecule) { SmilesGenerator sg = new SmilesGenerator(molecule.Builder); System.String smiles = ""; try { smiles = sg.createSMILES(molecule); //logger.debug("Generated SMILES: " + smiles); writer.Write(smiles); //UPGRADE_TODO: Method 'java.io.BufferedWriter.newLine' was converted to 'System.IO.TextWriter.WriteLine' which has a different behavior. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1073'" writer.WriteLine(); writer.Flush(); //logger.debug("file flushed..."); } catch (System.Exception exc) { //UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.getMessage' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'" //logger.error("Error while writing Molecule: ", exc.Message); //logger.debug(exc); } }