User abedee28b0
23-07-2014 08:12:55
I've recently discovered several chemical using chemaxon.formats.MolExporter , chemaxon.reaction.Reactor class. but library throw exception .
I think that my smiles has error. above my smiles .
[#6:3][C:2](=[O:1])
[Cs]>>[O:6][C:4](=[O:5])[C:3][C:2]([#1,#6:8])=[O:1]
I want to modify my smile.
help me please.
java source :
Reactor reactor = new Reactor();
reactor.setReaction(MolImporter.importMol(smiles)); // my smiles string set
reactor.setReactant(reactant);
Molecule[] products;
while ((products = reactor.react()) != null) {
for (Molecule product : products) {
String productSmiles = MolExporter.exportToFormat(product , "smiles"); //this line throw exception
}
}
AND exception message :
Some features of OCCC(C(O)=O)C([#1,#6])=O cannot be converted to smiles. Use the cxsmiles, smarts or cxsmarts format.
Some features of OC(=O)CC(C(O)=O)C([#1,#6])=O cannot be converted to smiles. Use the cxsmiles, smarts or cxsmarts format.