);
boost::python::object obj(xx);
rdkit_mols_list.append(obj);
On 16/07/2017 20:32, Paul Emsley wrote:
Oh good grief...
I did a bit of googling: "python::object RDKit::ROMol" to see if I could find someone having
similar problems:
The first
#x27;ve seen one of these, but could it be that you either haven't
imported rdkit.Chem (in Python) before calling the function that returns the RDKit molecule
or that your extension module is linked against a different rdkit library than the rdkit
extension module that you're using?
-greg
it molecule
or that your extension module is linked against a different rdkit library than the rdkit
extension module that you're using?
-greg
On Sun, Jul 16, 2017 at 4:40 PM, Paul Emsley <mailto:pems...@mrc-lmb.cam.ac.uk>> wrote:
Hi,
I'd like to bring to python a
Hi,
I'd like to bring to python a function that returns a list (or vector?) of RDKit molecules.
But I am lost in boost::python.
BOOST_PYTHON_MODULE(pyrogen) {
def("extract_ligands_from_coords_file",
coot::extract_ligands_from_coords_file);
}
boost::python::list
coot::extract_ligands_from
On 28/01/15 20:14, Soren Wacker wrote:
Hi,
I want to install RDKit to a certain directory.
However, when I am in the source directory and do
md build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/home/.../Programme/RDKit
make
make install
RDKit is build and installed, but not to the directory.
Wh
On 05/06/12 07:28, Paul Emsley wrote:
>
> Hi,
>
> I have a different question. I am in the C++ world. I want to get to
> the value returned by the python function default(mol) from the module
> silicos_it.descriptors.qed.
>
> And to do that, I'm following this:
&
Hi,
I have a different question. I am in the C++ world. I want to get to
the value returned by the python function default(mol) from the module
silicos_it.descriptors.qed.
And to do that, I'm following this:
http://www.codeproject.com/Articles/11805/Embedding-Python-in-C-C-Part-I
I can get
On 03/06/12 18:33, Paul Emsley wrote:
> On 02/06/12 04:44, Greg Landrum wrote:
>> Hi Paul,
>>
>> On Fri, Jun 1, 2012 at 1:41 PM, Paul Emsley
>> wrote:
>>> I've been trying to read boost python docs and I am lost...
>>>
>>> I'd
On 02/06/12 04:44, Greg Landrum wrote:
> Hi Paul,
>
> On Fri, Jun 1, 2012 at 1:41 PM, Paul Emsley
> wrote:
>> I've been trying to read boost python docs and I am lost...
>>
>> I'd like to return a PyObject *. I have a RDKit::RWMol, say - or a
>> p
