Package org.openscience.cdk.interfaces

Examples of org.openscience.cdk.interfaces.IReaction.addProduct()


    IAtomContainer mol=chemModel.getBuilder().newInstance(IAtomContainer.class,movedContainer);
    mol.setID(movedContainer.getID());
    if(reactantOrProduct)
      reaction.addReactant(mol);
    else
      reaction.addProduct(mol);
    if(chemModel.getReactionSet()==null)
      chemModel.setReactionSet(chemModel.getBuilder().newInstance(IReactionSet.class));
    chemModel.getReactionSet().addReaction(reaction);
    chemModel.getMoleculeSet().removeAtomContainer(oldContainer);
  }
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        IChemModel chemModel = controllerhub.getChemModel();
        IReaction reaction = newContainer.getBuilder().newInstance(IReaction.class);
        reaction.setID(newReactionId(controllerhub));
        IAtomContainer mol=newContainer.getBuilder().newInstance(IAtomContainer.class,newContainer);
        mol.setID(newContainer.getID());
        reaction.addProduct(mol);
        IReactionSet reactionSet = chemModel.getReactionSet();
        if (reactionSet == null)
        {
            reactionSet = chemModel.getBuilder().newInstance(IReactionSet.class);
        }
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            IAtomContainer newContainer, IAtomContainer oldcontainer) {
        IChemModel chemModel = controllerhub.getChemModel();
        IReaction reaction = ReactionSetManipulator.getReactionByReactionID(chemModel.getReactionSet(), reactionId);
        IAtomContainer mol=newContainer.getBuilder().newInstance(IAtomContainer.class,newContainer);
        mol.setID(newContainer.getID());
        reaction.addProduct(mol);
        chemModel.getMoleculeSet().removeAtomContainer(oldcontainer);
        if(chemModel.getMoleculeSet().getAtomContainerCount()==0)
            chemModel.getMoleculeSet().addAtomContainer(chemModel.getBuilder().newInstance(IAtomContainer.class));
        if(controllerhub.getUndoRedoFactory()!=null && controllerhub.getUndoRedoHandler()!=null){
            IUndoRedoable undoredo = controllerhub.getUndoRedoFactory().getMakeReactantOrProductInExistingReactionEdit(chemModel, newContainer, oldcontainer, reactionId, false, "Make Reactant in "+reactionId);
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    IAtomContainer mol=chemModel.getBuilder().newInstance(IAtomContainer.class,movedContainer);
    mol.setID(movedContainer.getID());
    if(reactantOrProduct)
      reaction.addReactant(mol);
    else
      reaction.addProduct(mol);
    chemModel.getMoleculeSet().removeAtomContainer(oldContainer);
        if(chemModel.getMoleculeSet().getAtomContainerCount()==0)
            chemModel.getMoleculeSet().addAtomContainer(chemModel.getBuilder().newInstance(IAtomContainer.class));
  }
View Full Code Here

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