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When using the JEditableChemistryView with a specific reactant and product, then mapping atoms causes an infinite loop:
IDCodes in attached file: idcodes.txt
Mapping the first atom outside the ring from educt to product causes the following output:
MCS Result: R=0 P=0 #Atoms=3 MCS Result: R=0 P=0 #Atoms=3 MCS Result: R=0 P=0 #Atoms=3 MCS Result: R=0 P=0 #Atoms=3 . ... continues forever
Code to reproduce:
public class test_a { public static void main(String args[]) { IDCodeParser icp = new IDCodeParser(); StereoMolecule reactant = new StereoMolecule(); StereoMolecule product = new StereoMolecule(); icp.parse(reactant, "dmtD@@QIeyVUZh@@@pcKTwCJ`"); icp.parse(product, "dk\\D@@SHheIhTf{SZj`@`@vhYWS@"); JEditableChemistryView view_a = new JEditableChemistryView(1); Reaction rxn = new Reaction(); rxn.setFragment(true); rxn.addReactant(reactant); rxn.addProduct(product); view_a.setContent(rxn); JFrame fi = new JFrame(); fi.getContentPane().setLayout(new BorderLayout()); fi.getContentPane().add(view_a,BorderLayout.CENTER); fi.setSize(800,600); fi.setVisible(true); } }
The text was updated successfully, but these errors were encountered:
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When using the JEditableChemistryView with a specific reactant and product, then mapping atoms causes an infinite loop:
IDCodes in attached file:
idcodes.txt
Mapping the first atom outside the ring from educt to product causes the following output:
MCS Result: R=0 P=0 #Atoms=3
MCS Result: R=0 P=0 #Atoms=3
MCS Result: R=0 P=0 #Atoms=3
MCS Result: R=0 P=0 #Atoms=3
.
... continues forever
Code to reproduce:
The text was updated successfully, but these errors were encountered: