Dear Igor,
On Sat, May 17, 2008 at 6:11 PM, Igor Filippov [Contr]
wrote:
>
> This is perfect! Now to the next problem (if you don't mind) - I built
> my code, everything seems to work - except for the stereochemistry. My
> test molecule is morphine, I create the relevant bonds as single and
> the
Dear Greg,
This is perfect! Now to the next problem (if you don't mind) - I built
my code, everything seems to work - except for the stereochemistry. My
test molecule is morphine, I create the relevant bonds as single and
then set the direction with setBondDir:
mol->addBond(atom[bond[i].a].n,ato
Dear Igor,
On Sat, May 17, 2008 at 1:10 AM, Igor Filippov [Contr]
wrote:
>
> I was wondering if you could advise me how to obtain the following
> counts with RDKit:
> - The number of aromatic rings
> - The number of 3,4,5,6,7-member rings
>
> There doesn't seem to be an API function that I can fi
Dear Greg,
I was wondering if you could advise me how to obtain the following
counts with RDKit:
- The number of aromatic rings
- The number of 3,4,5,6,7-member rings
There doesn't seem to be an API function that I can find to get those
numbers, is it possible to do this with some simple SMARTS
Dear Igor,
On Fri, Apr 4, 2008 at 1:41 PM, Igor Filippov [Contr]
wrote:
> Did you have a chance to take a look at compiling RDkit on 64-bit Linux?
> Unfortunately OSRA has dependencies that can only be dynamically linked
> (e.g. ImageMagick) so using 32-bit executable on 64-bit system can be
>
Dear Greg,
> I'm not happy about this either. I have access to a 64-bit machine at
> work and I will give that a try on Monday (I use that machine
> regularly, but I don't normally build on it). In the meantime:
> applications you build on the 32-bit machine should definitely work on
> the 64-bit
Dear Igor,
2008/3/28 Igor Filippov [Contr] :
> I have attempted the installation on 3 different systems now, this is my
> report:
>
> 1. Fedora Core 8, i386
> Installed flawlessly, all tests passed, sample.cpp compiles and runs.
> This is the system where I initially had 10 out of 12 tests fa
Dear Greg,
I have attempted the installation on 3 different systems now, this is my
report:
1. Fedora Core 8, i386
Installed flawlessly, all tests passed, sample.cpp compiles and runs.
This is the system where I initially had 10 out of 12 tests failed.
I don't know what I was doing wrong before,
Dear Igor,
On Fri, Mar 28, 2008 at 1:27 AM, Igor Filippov [Contr]
wrote:
>
> I hope you don't mind if I bug you again :)
No, I don't mind at all. It's important to get these build
instructions clear and correct.
> >
> > Here are some instructions for testing a build from the bottom of this
>
Greg,
I hope you don't mind if I bug you again :)
>
> Here are some instructions for testing a build from the bottom of this
> wiki page:
> http://code.google.com/p/rdkit/wiki/BuildingOnLinux
> * cd to $RDBASE/Code and do python $RDBASE/Python/TestRunner.py
> test_list.py
> * cd to $RDB
On Wed, Mar 26, 2008 at 1:18 PM, Igor Filippov [Contr]
wrote:
> Thanks, it works now.
> Note for the other users - I had to add to LD_LIBRARY_PATH the
> following:
> export LD_LIBRARY_PATH=
>
> $LD_LIBRARY_PATH:/home/igor/RDKit_Jan2008_1/Code/GraphMol/SmilesParse/bin/gcc-4.1.2/release/thread
Greg,
Thanks, it works now.
Note for the other users - I had to add to LD_LIBRARY_PATH the
following:
export LD_LIBRARY_PATH=
$LD_LIBRARY_PATH:/home/igor/RDKit_Jan2008_1/Code/GraphMol/SmilesParse/bin/gcc-4.1.2/release/threading-multi/:/home/igor/RDKit_Jan2008_1/Code/GraphMol/bin/gcc-4.1.2/release/
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
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