Dear List,
I am trying to get an array of figure like:
https://www.semanticscholar.org/paper/The-Chemistry-Development-Kit-(CDK)%3A-An-Open-Source-Steinbeck-Han/cb5756420f7ed71e49847223fdaf17d3ea9a511c/figure/4
But "MoleculeView2D" class, seems absent in CDK - 2.5 version (pls see code
below).
Does any user/developer have any idea about it?
With thanks in advance,
Krishna Mohan GP
===============================
Main code is below
===============================
public class CDKtestsSmileParserPNG {
public static void main(String[] args) throws Exception {
IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
SmilesParser sp = new SmilesParser(bldr);
MoleculeListViewer mlv = new MoleculeListViewer();
String[] smiles
= {
"C1c2c (c3c(c(0) cnc3) cc2) CC(=O) C1",
"O=C(03)C1=COC (OC40C (CO)C(0) C(O) C40)
C2C1C3C=C2C0C(C)=O",
"CN1C=NC2=C1C (N(C) C(N2C) =0) =0",
"CN(C) CCC2=CNC1=CC=CC(OP (O) (O) =0) =C12",
"O=C(O)C1C(OC (C3=CC=CC=C3) =0) CC2N(C)C1CC2",
"C1(C2(C) (C))C(C)=CCC2C1"
};
for (int f = 0; f < smiles.length; f++) {
try {
IAtomContainer mol = sp.parseSmiles(smiles[f]);
StructureDiagramGenerator sdg = new
StructureDiagramGenerator();
MoleculeViewer2D mv = new MoleculeViewer2D();
sdg.setMolecule( mol.clone());
sdg.generateCoordinates();
mv.setAtomContainer(sdg.getMolecule());
mlv.addStructure(mv, "Structure " + (f + 1));
} catch (Exception exc) {
exc.printStackTrace();
}
}
}
}
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