Re: [Rdkit-discuss] PyObject * - RDKit::ROMol *

2012-05-05 Thread Greg Landrum 
On Mon, Apr 30, 2012 at 1:39 PM, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote:
 On 30/04/12 08:39, Uwe Hoffmann wrote:
 Hi,
 Am 29.04.2012 16:19, schrieb Paul Emsley:

 I am trying to write a C++ function to examine an RDKit::ROMol... but
 running it from a python script:

 m = Chem.MolFromSmilesString('Oc1c1')
 do_cool_stuff(m)

 my C++ (which gets swigged) is:

 PyObject *do_cool_stuff(PyObject *pyo) {

       RDKit::ROMol *mol = magic(pyo);
 using a reference instead of pointer access:

 RDKit::ROMolmol = boost::python::extractRDKit::ROMol(m);



 Ah!  Magic!  Just what I wanted.

 (actually, I forgot that Greg was away, or I would have held back on
 sending this :-)

I'm glad you sent it while I *was* away! It would have taken me a
while to figure out the answer and it's great that Uwe got there
first. :-)
Thanks Uwe!

-greg

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Re: [Rdkit-discuss] PyObject * - RDKit::ROMol *

2012-04-30 Thread Uwe Hoffmann 
Hi,
Am 29.04.2012 16:19, schrieb Paul Emsley:

 I am trying to write a C++ function to examine an RDKit::ROMol... but
 running it from a python script:

 m = Chem.MolFromSmilesString('Oc1c1')
 do_cool_stuff(m)

 my C++ (which gets swigged) is:

 PyObject *do_cool_stuff(PyObject *pyo) {

  RDKit::ROMol *mol = magic(pyo);
using a reference instead of pointer access:

RDKit::ROMol  mol = boost::python::extractRDKit::ROMol(m);

via pointer access:

RDKit::ROMol  *mol;
mol=boost::python::extractRDKit::ROMol*(m);

  inner_cool_stuff(mol);
  ...

Regards

Uwe


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Re: [Rdkit-discuss] PyObject * - RDKit::ROMol *

2012-04-30 Thread Paul Emsley 
On 30/04/12 08:39, Uwe Hoffmann wrote:
 Hi,
 Am 29.04.2012 16:19, schrieb Paul Emsley:

 I am trying to write a C++ function to examine an RDKit::ROMol... but
 running it from a python script:

 m = Chem.MolFromSmilesString('Oc1c1')
 do_cool_stuff(m)

 my C++ (which gets swigged) is:

 PyObject *do_cool_stuff(PyObject *pyo) {

   RDKit::ROMol *mol = magic(pyo);
 using a reference instead of pointer access:

 RDKit::ROMolmol = boost::python::extractRDKit::ROMol(m);



Ah!  Magic!  Just what I wanted.

(actually, I forgot that Greg was away, or I would have held back on 
sending this :-)

Cheers,

Paul.



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will include endpoint security, mobile security and the latest in malware 
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