Hi Markus,
On Wed, Mar 19, 2008 at 9:31 PM, markus wrote:
>
> InputMol=Chem.MolFromSmiles('nccc...@h](N)C(=O)N[C@@H](CC(C)C)C(n...@h](C(N)=O)CCC(N)=O)=O')
> >>> repl=Chem.ReactionFromSmarts('[C:1]=[O:2]>>[C:1]=[S:2]')
> >>> out=repl.RunReactants((InputMol,))
> >>> print Chem.MolToSmiles(o
Igor,
On Wed, Mar 26, 2008 at 4:54 AM, Igor Filippov [Contr]
wrote:
>
> Thank you, very fast response and exactly the code snippet I was looking
> for!
Glad to hear it.
> I'm trying to compile it now and it looks like it cannot find libblas
> ~/boost-jam-3.1.16-1-linuxx86/bjam >out 2>&1
>
Greg,
Thank you, very fast response and exactly the code snippet I was looking
for!
I'm trying to compile it now and it looks like it cannot find libblas
~/boost-jam-3.1.16-1-linuxx86/bjam >out 2>&1
(see attached "out" file).
I checked my installation of RDkit and it has libblas++ but no libblas
Here's the promised sample case.
The attached tar file should be extracted in the
$RDBASE/Code/Demos/RDKit directory. The cpp file has the functionality
Igor requested, along with a bit of additional stuff. The expected
output of some of the functions is demonstrated in a series of tests
(using th
Dear Igor,
On Tue, Mar 25, 2008 at 6:55 PM, Igor Filippov [Contr]
wrote:
>
> I'm considering using RDkit in my OSRA application
> (http://osra.sourceforge.net), but after reading through the available
> documentation and the mail list archives I'm still unclear where to
> start as far as addi
Dear Greg et. al,
I'm considering using RDkit in my OSRA application
(http://osra.sourceforge.net), but after reading through the available
documentation and the mail list archives I'm still unclear where to
start as far as adding RDkit functionality to a C++ program.
I'm currently using OpenBabel
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