Hi Tim
Right you are =D
That fixed my problem!
Thanks a lot
Kasper
On Thu, Jul 26, 2012 at 1:27 AM, Tim Vandermeersch <
tim.vandermeer...@gmail.com> wrote:
> Hi,
>
> I could not run your example since I don't know what the repr_mols
> contains and don't have split(), is_any_of() and token_com
Hi,
I could not run your example since I don't know what the repr_mols
contains and don't have split(), is_any_of() and token_compress_on.
However, I suspect that your rotorKey does not have the correct number
of elements. The first element is ignored and adding an assert after
this line:
vec
Hi Tim
Thanks for your answer. I am guessing that it is mostly the code starting
at OBRotamerList declaration I need to look at. I did more or less what it
says in the code snippet, and I still end up with 0 conformers. My code is
here:
OBConversion conv;
conv.SetInAndOutFormats("
When I build the most recent revision in SVN, 4965, with Eigen2
installed, it fails to compile due to an ambiguous overloaded call to
Matrix. But with Eigen3 installed, it works.
The below patch seems to fix by building distgeom.cpp when only Eigen3
specifically is present.
I don't really under
Hi,
Based on src/conformer.cpp:
OBMol mol; // read a molecule...
OBRototList rotorList
rotorList.Setup(mol);
if (!rotorList.Size()) { // only one conformer
return;
}
// create some random rotor keys
RotorKey rotorKey(rotorList.Size() + 1, 0); // indexed from 1
Hello
I am trying to go from a set of rotorKeys (lists of integers, conforming to
the rotor rules) to a set of conformers attached to the OBMol object, given
a base coordinate set (which I take to mean bond angles and lengths and
dihedrals including non-heavy atoms).
The example given in the OBRo
In OpenBabel 2.3.1 on both Red Hat and Windows in both C++ and the
Python bindings,
I cannot get the "Canonical Atom Order" for an OBMol (an example from 4
years ago shown here:
http://forums.openbabel.org/get-canonical-atom-ordering-td957670.html). In
2.2.3 on a Mac, I can get the ordering.
Inste
