Re: [Cdk-user] error with rcdk/fingerprint

[Egon W. <ego...@gm...>]

On Sat, Jun 19, 2010 at 9:50 PM, Egon Willighagen
<ego...@gm...> wrote:
> Am I doing something wrong?

Some debug info:

> mol
$CCC
[1] "Java-Object{Molecule(1422652174, AtomContainer(1422652174, #A:3,
Atom(1865721816, S:C, H:3, AtomType(1865721816, N:C.sp3, FC:0, H:SP3,
NC:4, EV:4, Isotope(1865721816, Element(1865721816, S:C)))),
Atom(1777831665, S:C, H:2, AtomType(1777831665, N:C.sp3, FC:0, H:SP3,
NC:4, EV:4, Isotope(1777831665, Element(1777831665, S:C)))),
Atom(1481625201, S:C, H:3, AtomType(1481625201, N:C.sp3, FC:0, H:SP3,
NC:4, EV:4, Isotope(1481625201, Element(1481625201, S:C)))), #B:2,
Bond(432162720, #O:SINGLE, #S:NONE, #A:2, Atom(1777831665, S:C, H:2,
AtomType(1777831665, N:C.sp3, FC:0, H:SP3, NC:4, EV:4,
Isotope(1777831665, Element(1777831665, S:C)))), Atom(1865721816, S:C,
H:3, AtomType(1865721816, N:C.sp3, FC:0, H:SP3, NC:4, EV:4,
Isotope(1865721816, Element(1865721816, S:C)))),
ElectronContainer(432162720EC:0)), Bond(569140886, #O:SINGLE, #S:NONE,
#A:2, Atom(1481625201, S:C, H:3, AtomType(1481625201, N:C.sp3, FC:0,
H:SP3, NC:4, EV:4, Isotope(1481625201, Element(1481625201, S:C)))),
Atom(1777831665, S:C, H:2, AtomType(1777831665, N:C.sp3, FC:0, H:SP3,
NC:4, EV:4, Isotope(1777831665, Element(1777831665, S:C)))),
ElectronContainer(569140886EC:0))))}"

E.


-- 
Post-doc @ Uppsala University
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
Homepage: http://egonw.github.com/
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers