private void sdfRead_Click(object sender, EventArgs e)
{
// open SDF file
sdf = new Scilligence.MolEngine.IO.SDFile(sdfFile.Text, Scilligence.MolEngine.IO.MDLDBBase.OpenMode.Read);
sdfNext_Click(null, EventArgs.Empty);
}
private void button16_Click(object sender, EventArgs e)
{
// clear reaction table
combTable.Rows.Clear();
// prepare the generic reaction
Reaction rxn = null;
MolBase s = MolBase.ReadFile(combiRxn.Text);
if (s as Reaction != null)
rxn = (Reaction)s;
else if (s as Sketch != null)
rxn = ((Sketch)s).AsReaction();
if (rxn == null)
{
MessageBox.Show("Not a valid reaction");
return;
}
// create a combi oject
Combi combi = new Combi(rxn);
// add reagents for each R-group reactant component
int i = 0;
foreach (Combi.Component c in combi.Components)
{
++i;
string f = null;
if (i == 1)
f = combiComp1.Text;
else if (i == 2)
f = combiComp2.Text;
else if (i == 3)
f = combiComp3.Text;
else
break;
using (Scilligence.MolEngine.IO.SDFile sdf = new Scilligence.MolEngine.IO.SDFile(f, Scilligence.MolEngine.IO.MDLDBBase.OpenMode.Read))
{
Scilligence.MolEngine.IO.SDFile.Record r2;
while ((r2 = sdf.ReadNext()) != null)
{
if (r2.m as Molecule != null)
c.AddReagent((Molecule)r2.m);
}
}
}
// enumerate
int ri = 0;
Reaction r;
// begin to enumerate
combi.ResetEnum();
// enumerate one
while ((r = combi.EnumNext()) != null)
{
// display the enumerated reaction
DataGridViewRow row = new DataGridViewRow();
row.Height = 200;
row.Cells.Add(new DataGridViewImageCell());
MolDrawing md = new MolDrawing(r, new System.Drawing.Rectangle(0, 0, combTable.Columns[0].Width, row.Height), 10);
row.Cells[0].Value = md.ToImage();
combTable.Rows.Add(row);
row.HeaderCell.Value = (++ri).ToString();
}
}
