On Mon, Sep 19, 2011 at 11:23 AM, Martin Guetlein <
martin.guetl...@googlemail.com> wrote:
> On Mon, Sep 19, 2011 at 11:04 AM, Chris Morley
> wrote:
> > On 19/09/2011 09:32, Martin Guetlein wrote:
> >> Hi,
> >>
> >> I would like to do smarts matching with OpenBabel, and for some
> >> reasons I am
Dear all,
openbabel.py provides an interface to use python scripts to call C/C++
functions of open babel,
in which C built-in datatypes are mapped into the closest Python equivalent.
for example:
int, long, short <---> Python integers.
float, double <---> Python floats
char, char * <---> Python
Is there a reason you need to call GetString()? I would recommend that
you work around the problem by storing the strings in the Python
script along with the corresponding OBSmartsPattern?
The underlying problem is that pointers to objects are not wrapped by
the code. This is most easily fixed by
Sorry - meant "GetSMARTS()" not "GetString()"...
On 26 September 2011 17:10, Noel O'Boyle wrote:
> Is there a reason you need to call GetString()? I would recommend that
> you work around the problem by storing the strings in the Python
> script along with the corresponding OBSmartsPattern?
>
> T
Ok, the script I pasted is just an example and meaningless. I just want to know
if there is any convenient way to unwrap a swig object like that, without
changing the API.
Thanks for your reply.
2011-09-27
Mingyue Zheng, Ph.D.
Drug Discovery and
After checking this some more, I found this
(http://old.nabble.com/Printing-std%3Astring---return-param-in-python-td30668781.html),
and saw that it should work for OB as it is returning a const
reference to a std::string:
const std::string& GetSMARTS() const
The problem is that this seems to be sh
Hi Noel,
Great! Many thanks for your quick response and fix.
Regards,
Mingyue
2011-09-27
Mingyue Zheng, Ph.D.
Drug Discovery and Design Center (DDDC)
Box 1201, Shanghai Institute of Materia Medica.
No. 555 Rd. Zuchongzhi, Shanghai, China
Te
