Re: [Rdkit-discuss] rdRGroupDecomposition /Win10/32 bit/python 2.7

[Greg Landrum]

Hi Johannes,

I can reproduce this warning on linux too; it's neither windows nor the
boost version, this is something in the code.
It looks like it should be pretty straightforward to fix though.

Thanks for the bug report!
-greg


On Wed, Dec 20, 2017 at 10:10 AM, Johannes Dolberg 
wrote:

> Hi
>
> I built rdkit using the following command using boost 1.56 (tried boost
> 1.61 as well):
>
> cmake -G"Visual Studio 10" -DRDK_BUILD_PYTHON_WRAPPERS=ON
> -DBOOST_ROOT=C:\local\boost_1_56_0 
> -DBOOST_LIBRARYDIR=C:\local\boost_1_56_0\lib32-msvc-10.0
> ..
>
> … and then Visual C++ 2010 Express.
>
> When I run the code below with:
>
> from rdkit.Chem import rdRGroupDecomposition
>
> … the decomposition works. It does as well if I do:
>
> from rdkit.Chem import AllChem,rdRGroupDecomposition
>
> … but I get the pop-up error described below in the code block. Has anyone
> else built for win32 and if yes, do you get the error as well?
>
> ## code starts here 
>
> import sys
>
> print(sys.version)
>
> import rdkit
>
> print(rdkit.__version__)
>
> from rdkit import Chem
>
> ##from rdkit.Chem import rdRGroupDecomposition
>
> from rdkit.Chem import AllChem,rdRGroupDecomposition ## <-- gives pop-up
> window with error if used instead of above.
>
> ## The error is:
>
> ## RuntimeWarning: to-Python converter for class std::vector boost::shared_ptr,class std::allocator boost::shared_ptr > > already registered; second
> conversion method ignored.
>
>
>
>
>
> #core = Chem.MolFromSmarts('Oc1c1')
>
> #rg = rdRGroupDecomposition.RGroupDecomposition(core)
>
>
>
> print ('done')
>
> ## code ends here ***
>
> Should I try another boost version?
>
>- RDKit Version: 2017.09.2
>- Platform: Windows 10 / python 2.7.3 (default, Apr 10 2012, 23:31:26)
>[MSC v.1500 32 bit (Intel)]
>
> Best regards
>
> Johannes
>
>
>
>
>
> [image: cid:image003.png@01D060C2.0E04EC70]
>
>
>
> Johannes Dolberg
>
> Informatics Architect
>
> Tel. +45 3913 0951 <+45%2039%2013%2009%2051>
>
> j...@nuevolution.com 
>
> www.nuevolution.com
>
> Nuevolution A/S
>
> Rønnegade 8, 5th floor
>
> DK-2100 Copenhagen
>
> Denmark
> Tel. +45 7020 0987 <+45%2070%2020%2009%2087>
> Fax +45 7020 0986 <+45%2070%2020%2009%2086>
>
>
>
>
>
> 
> --
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[Rdkit-discuss] rdRGroupDecomposition /Win10/32 bit/python 2.7

[Johannes Dolberg]

Hi
I built rdkit using the following command using boost 1.56 (tried boost 1.61 as 
well):
cmake -G"Visual Studio 10" -DRDK_BUILD_PYTHON_WRAPPERS=ON 
-DBOOST_ROOT=C:\local\boost_1_56_0 
-DBOOST_LIBRARYDIR=C:\local\boost_1_56_0\lib32-msvc-10.0 ..
... and then Visual C++ 2010 Express.
When I run the code below with:
from rdkit.Chem import rdRGroupDecomposition
... the decomposition works. It does as well if I do:
from rdkit.Chem import AllChem,rdRGroupDecomposition
... but I get the pop-up error described below in the code block. Has anyone 
else built for win32 and if yes, do you get the error as well?
## code starts here 
import sys
print(sys.version)
import rdkit
print(rdkit.__version__)
from rdkit import Chem
##from rdkit.Chem import rdRGroupDecomposition
from rdkit.Chem import AllChem,rdRGroupDecomposition ## <-- gives pop-up window 
with error if used instead of above.
## The error is:
## RuntimeWarning: to-Python converter for class std::vector,class std::allocator > > already registered; second conversion 
method ignored.


#core = Chem.MolFromSmarts('Oc1c1')
#rg = rdRGroupDecomposition.RGroupDecomposition(core)

print ('done')
## code ends here ***
Should I try another boost version?

  *   RDKit Version: 2017.09.2
  *   Platform: Windows 10 / python 2.7.3 (default, Apr 10 2012, 23:31:26) [MSC 
v.1500 32 bit (Intel)]
Best regards
Johannes


[cid:image003.png@01D060C2.0E04EC70]


Johannes Dolberg
Informatics Architect
Tel. +45 3913 0951
j...@nuevolution.com
www.nuevolution.com

Nuevolution A/S
Rønnegade 8, 5th floor
DK-2100 Copenhagen
Denmark
Tel. +45 7020 0987
Fax +45 7020 0986



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