I have the following two SMIRKS (removing Boc group).
Both correspond to the same transformation, however, the first fails, and the second succeeds (see below). Any ideas?
@Test
void testRemoveBocFailing() throws Exception {
assertTransform("CC(C)(C)OC(=O)N1CCCCC1",
"[NH0:1]C(OC(C)(C)C)=O>>[NH1:1]",
"N1CCCCC1");
}Error:
java.lang.NullPointerException: Cannot invoke "org.openscience.cdk.interfaces.IBond.getContainer()" because "bond" is null
at org.openscience.cdk.silent.AtomContainer.getBondRefUnsafe(AtomContainer.java:209)
at org.openscience.cdk.silent.AtomContainer.indexOf(AtomContainer.java:641)
at org.openscience.cdk.silent.AtomContainer.removeBond(AtomContainer.java:1168)
at org.openscience.cdk.isomorphism.TransformPlan.apply(TransformPlan.java:326)
at org.openscience.cdk.isomorphism.TransformPlan.apply(TransformPlan.java:110)
at org.openscience.cdk.isomorphism.Transform.apply(Transform.java:299)
at org.openscience.cdk.isomorphism.Transform.apply(Transform.java:215)
at org.openscience.cdk.isomorphism.Transform.apply(Transform.java:273)
This one works fine:
@Test
void testRemoveBocOK() throws Exception {
assertTransform("CC(C)(C)OC(=O)N1CCCCC1",
"CC(C)(C)OC([NH0:1])=O>>[NH:1]",
"N1CCCCC1");
}
I have the following two SMIRKS (removing Boc group).
Both correspond to the same transformation, however, the first fails, and the second succeeds (see below). Any ideas?
Error:
This one works fine: