[Ambit-users] applyTransformAtLocation returns error

[Yannick .D. <y.d...@gm...>]

Hi all,

I am using the function applyTransformAtLocation to transform molecules at
a specific location.

IAtomContainer ac         = sp.parseSmiles(CC1CCC(CN)OC1);
Vector<IAtom> va = new Vector<IAtom>();
va.add(ac.getAtom(1));
System.out.println(va);
smrkMan.applyTransformAtLocation(ac,va,reaction);





This results in an error:

[Atom(1002243760, S:C, H:0, AtomType(1002243760, N:C.sp3, MBO:SINGLE,
BOS:4.0, FC:0, H:SP3, NC:4, EV:4, Isotope(1002243760, Element(1002243760,
S:C, AN:6))))]

Exception in thread "main" java.lang.ArrayIndexOutOfBoundsException: Array
index out of range: 1
    at java.util.Vector.get(Vector.java:744)
    at
ambit2.smarts.SMIRKSManager.applyTransformAtLocation(SMIRKSManager.java:596)



Regards,

Yannick