Hi Greg,
I have tried to install the latest RDKit on a freshly installed Ubuntu
10.10.
After installing python-dev, sqlite3, numpy, bison, flex AND THE BOOST
LIBRARIES VIA APT (boost 1.42), I additionally installed boost 1.4.2 in
/opt/boost_1_42_0.
During the cmake step flex and bison were
Hi Greg,
exactly that was the case.
RDKit nicely installs now!
Cheers,
Markus
On 11/15/2010 10:05 AM, Greg Landrum wrote:
HI Markus,
On Mon, Nov 15, 2010 at 9:51 AM, Markus Kossner
m.koss...@googlemail.com wrote:
Hi Greg,
I have tried to install the latest RDKit on a freshly installed
정종영 wrote:
Hi,
I found that the xyz coordinates in conformer class are different from
coordinates in the original input sdf file.
Why does the loss of original cooridinates happen?
And how can I use Conformer with original coordinates in input file?
Jongyoung
Cedric MORETTI wrote:
Hello all,
I have I little problem with RDKIT( I hope :D)
My program don’t arrive to close the SDwriter whereas I put the
command “writer.close()” and Chem.SDWriter.close() in the end of programm
I just let the part of the code that is import for understand the
Hi Greg,
I just searched for a possibility to query an Atom for its van der Waals
Radius, but did not find a 'pythonic way' like an Atom-Property or the
like in the docu.
Do you have a hint on the best way to get this information using the RDKit?
Thank you in advance,
Markus
bouille wrote:
Dear Greg
How I can raise the following error ?
291475, COc1ccc(cc1)\C=C1\[S]=C(Nc2ccc(cc2)S(N)(=O)=O)NC1=O |t:11|
Traceback (most recent call last):
File /home/bouille/DescriptorsCalcul/3mon3D.py, line 85, in module
sdf3D = Chem.MolToMolBlock(molH)
ValueError:
Dear Sedric,
I copied and pasted the smiles codes to a local file and used the
following python snippet:
#I don't use cynfony, so this is pure RDKit Version Q4_2009 on Ubunto 9.4
from rdkit import Chem
suppl = Chem.SmilesMolSupplier(test.smi)
for mol in suppl:
print mol.GetNumAtoms()
The
Dear All,
I read about a CompressedSDMolSupplier (assuming it is a Supplier for
zipped sd files, isn't it?) in the release Notes for Q32009_1.
However I could neither find a function like that in the rdkit.Chem
Module nor any hint in the docs. Could anyone please give me a pointer?
Cheers,
Hi Greg,
I updated to the latest RDKit installation using boost_1_41_0 and the
compilation did not throw any error (boost as well as rdkit). However
when I run the tests, I get some errors from two scripts as follows
(The first representatives per script):
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