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());
// }
// }
}