Hi all,
I search a process to install RDKIT on Windows XP
I have installed Python 3.1 and Cygwin.
If I read the SoftwareRequidrements (RDKIT/Docs)
I need NumPy but when I try to install NumPy I have a message error Python 2.6
required, which was found in the registry .
There are a problem
Hello,
I try to install and use the GUI that can be seen in the presentation
RDKit_Overview.pdf on slide 19.
For now only access the command line works.
Thank you
Cédric
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This email and any files transmitted with it,
Hello,
I would like to know if there is someone who uses utility Cinfony with RDKit.
I use version 0.9 of Cinfony and an old version of RDKit (May 2008).
There is no problem when using both programs. But I cannot arrive to install
version Q2009P25, RDKit module is not found when I loaded.
Hello,
I would like to know if there is someone who uses utility Cinfony with RDKit.
I use version 0.9 of Cinfony and an old version of RDKit (May 2008).
There is no problem when using both programs. But I cannot arrive to install
version Q2009P25, RDKit module is not found when I loaded.
Hello,
I am writing because I am seeking your help.
I have a program that requires this input parameter
reader1 = Chem.SDMolSupplier(C:\Test/testsdf.sdf)
writer = Chem.SDWriter(C:\Data\test_out.sdf)
I liked to read a file directly *. smi using this command
reader1 =
Igor,
No it's normal
If I put 2 slashes in the same direction (as the windows address), I have a
problem pour read the files.
Cedric
-Original Message-
From: Igor Filippov [Contr] [mailto:filipp...@mail.nih.gov]
Sent: jeudi, 25. mars 2010 15:18
To: Cedric MORETTI
Cc: rdkit-discuss
Hello all,
I read the RDKit_Overview.pdf.
From this slides 19 until the slide 37 there a presentation a graphic
interface.
Somebody know, how I could load this interface ?
Tks
Cedric
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DISCLAIMER
This email and any files
I use a Q42009 with the package Cinfony.
I am in windows system ( :( )
The picture made
300x300
Size 4.75kb
-Original Message-
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: vendredi, 30. avril 2010 11:03
To: Cedric MORETTI
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re
2010 11:16
To: Cedric MORETTI
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] GUI Overview
Hi Cedric,
On Fri, Apr 30, 2010 at 5:00 AM, Cedric MORETTI
cedric.more...@firmenich.com wrote:
Hello all,
I read the RDKit_Overview.pdf.
From this slides 19 until the slide 37
2010 11:14
To: Cedric MORETTI
Cc: RDKit Discuss
Subject: Re: [Rdkit-discuss] Error depicting a smiles string
Hi,
On Fri, Apr 30, 2010 at 5:06 AM, Cedric MORETTI
cedric.more...@firmenich.com wrote:
I use a Q42009 with the package Cinfony.
I am in windows system ( :( )
The picture made
300x300
My last answer is bad. I answer at the bad subject..
Tks Greg, for me, with RDKIT I has learned a Python.
So, it's a really good for my internship in chemoinfirmatics.
-Original Message-
From: Cedric MORETTI [mailto:cedric.more...@firmenich.com]
Sent: vendredi, 30. avril 2010 11:24
Hello
I'd like to know if it was possible to search in RDKIT which would isolate any
cycles.
I thought the search for chemical moiety C1 or C1 and save the file with
these molecules.
The more complicated now.
Is it possible to find fragments containing only the cycle and the cycle?
Basically I
Tks Greg
Big big tks you very much
It was exactly my answer.
-Original Message-
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: mercredi, 26. mai 2010 18:33
To: Cedric MORETTI
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] cycles in RDKIT
Dear Cedric
Not tested
# script RD_descript.py
print Hello from RD_descript
from cinfony import rdk
from rdkit import Chem
from rdkit.Chem import AvailDescriptors
for d in AvailDescriptors.descDict:
print d
suppl = open(Nom file,r)
w = Chem.SDWriter(SDF File)
numRead = 0
numStructures = 0
for m in
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 problem and
the error.
I have the
Markus thank you, you responded to my problem.
I had read the manual RDKIT and I could not see where you need to close
SDWRITER.
So I do not understand my error.
C
-Original Message-
From: markus kossner [mailto:m.koss...@tu-bs.de]
Sent: jeudi, 10. juin 2010 15:43
To: Cedric MORETTI
Hello all,
I have a little question.
I don't arrive to read 2 SDF files with RDKIT when I use the for loop.
I explain
I have a first sdf files with 1 property and a second with another properties.
I put the second SDMolSupplier instead of suppl and load a sdf file ( look
exemple)
If I replace
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