private void enterSMILEToolStripMenuItem_Click(object sender, EventArgs e) { smilesInput smiles = new smilesInput(); smiles.ShowDialog(); if (string.IsNullOrEmpty(smiles.SMILES)) { return; } this.molecule = new ChemInfo.Molecule(smiles.SMILES); this.dataGridView1.Rows.Clear(); if (molecule == null) { return; } this.moleculeViewer1.Molecule = this.molecule; this.propertyGrid1.SelectedObject = this.molecule; foreach (System.Data.DataRow dr in app_functionalgroup.Rows) { string smarts = dr["Smarts"].ToString(); if (!string.IsNullOrEmpty(smarts)) { this.molecule.FindFunctionalGroup(dr); } } this.textBox1.Text = Newtonsoft.Json.JsonConvert.SerializeObject(this.molecule, Newtonsoft.Json.Formatting.Indented); foreach (string group in this.molecule.FunctionalGroups) { this.functionalGroupComboBox.Items.Add(group); } }
private void enterSMILEToolStripMenuItem_Click(object sender, EventArgs e) { smilesInput smiles = new smilesInput(); smiles.ShowDialog(); if (string.IsNullOrEmpty(smiles.SMILES)) { return; } this.molecule = new ChemInfo.Molecule(smiles.SMILES); this.listBox1.Items.Clear(); if (molecule == null) { return; } this.moleculeViewer1.Molecule = this.molecule; this.propertyGrid1.SelectedObject = this.molecule; foreach (ChemInfo.FunctionalGroup f in this.fGroups) { if ((f.Name != "ESTER-SULFIDE") || (f.Name != "KETENIMINE")) { this.molecule.FindFunctionalGroup(f); } } this.textBox1.Text = Newtonsoft.Json.JsonConvert.SerializeObject(this.molecule, Newtonsoft.Json.Formatting.Indented); foreach (ChemInfo.FunctionalGroup group in this.molecule.FunctionalGroups) { this.functionalGroupComboBox.Items.Add(group.Name); } //if (this.molecule.FunctionalGroups.Length > 0) // if (this.molecule.FunctionalGroups[0].NamedReactions.Count > 0) // { // this.pictureBox1.Image = this.molecule.FunctionalGroups[0].NamedReactions[0].ReactionImage[0]; // foreach (ChemInfo.Reference r in this.molecule.FunctionalGroups[0].NamedReactions[0].References) // { // this.listBox1.Items.Add(r.ToString()); // } // } }