know
whats wrong . Can you suggest something
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS*
+18123699097
http://mypage.iu.edu/~abseal/index.htm
I have a python path set so do i need to just add this text ;C:\Rdkit\lib
I did that still not wokring.
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS*
+18123699097
http://mypage.iu.edu/~abseal/index.htm
On Sun, Apr 1
rdkit import Chem
showing error
Which means that i again have to install RDkit ?
It happened three times to me . I didn't upgraded my ubuntu but i installed
some other free tools.
Did anybody found this problem?
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs
Dear Greg,
The error is no module named rdkit
Well i am using the windows installer of ubuntu.I guess it should be
problem of that.
If had been path problem then should the rdkit runned and passed all test?
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs
Dear Markus,
Well i agree then but what about other tools like cdk,open babel they are
working well
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS*
+18123699097
http://mypage.iu.edu/~abseal/index.htm
On Tue, Jul 24, 2012
Dear Markus,
Yes it is not their its lost. Will install again and see.
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS*
+18123699097
http://mypage.iu.edu/~abseal/index.htm
On Tue, Jul 24, 2012 at 8:46 PM, Abhik Seal abhik1
Dear Vladimir,
Check the python path . RDBASE must have the python path.
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS*
+18123699097
http://mypage.iu.edu/~abseal/index.htm
On Fri, Aug 17, 2012 at 8:29 PM, Vladimir
:
/Applications/Xcode.app/Contents/Developer/Toolchains/OSX10.8.xctoolchain/usr/bin/cc:
No such file or directory
make: *** [rdkit_io.o] Error 1
Any help on this ?
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS*
+18123699097
compilation: '-pthread'
ld: file not found: /usr/bin/postgres
clang: error: linker command failed with exit code 1 (use -v to see
invocation)
make: *** [rdkit.so] Error 1
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD CHEMINFORMATICS
Hi Nathan,
I have used this formula
http://silicos-it.com/cookbook/configuring_osx_for_chemoinformatics/configuring_osx_for_chemoinformatics.html
for my 3 month new MACBOOK Pro OSX 10.8
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
*OSDD
/boost_1_49_0
Then i also changed the boost version to 1.55 again i found the same error
Anyone came across this type of error ?
Attached is my error log.
Can anyone guide me through whats going wrong.
Thanks
Abhik
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs
/boost_1_49_0
Then i also changed the boost version to 1.55 again i found the same error
Anyone came across this type of error ?
Attached is my error log.
Can anyone guide me through whats going wrong.
Abhik Seal
Indiana University Bloomington
Department of Chemical Informatics
abs...@indiana.edu
PYTHON_EXECUTABLE=/usr/bin/python -DBOOST_ROOT=/usr/local/boost_1_49_0
Then i also changed the boost version to 1.55 again i found the same error
Anyone came across this type of error ?
Attached is my error log.
Can anyone guide me through what's going wrong ?
Thanks
Abhik
Abhik Seal
Indiana
);
\x104408800230218340003c42c540250700100c4843840200400c00084e20c005008188a000c2884802415e0820a481400862a8042842424102044100600c
Thanks
Abhik
Abhik Seal
Indiana University
:15:14] ERROR: Cannot convert to int on line 4
[21:15:14] ERROR: moving to the begining of the next molecule
None
[21:15:14] ERROR: Cannot convert to int on line 106
[21:15:14] ERROR: moving to the begining of the next molecule
Any help on this problem ?
Abhik Seal
Indiana University
Thanks for pointing me to that missing blank like Andrew and JP
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Cheminformatics and Chemgenomics group http://registratio54.wix.com/ccrg
abs...@indiana.edu
http://mypage.iu.edu/~abseal/index.htm
On Wed, Jul 23, 2014
Hi JP,
I think you can use try and catch ,
try:
throws()
return 0
except Exception, err:
sys.stderr.write('ERROR: %s\n' % str(err))
return 1
Hope this helps.
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Cheminformatics
Hi
Long time back I used PL python with RDKit cartridge inside postgres i have
made a blog post here is the link might be of help
http://data2quest.blogspot.com/2014/07/converting-inchi-to-mol-using-plpython.html
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
rdkit import rdBase
from rdkit import RDConfig
import os
from rdkit.Chem import rdMolDescriptors as rdMD
smi = 'CCC(C)CO'
m = Chem.MolFromSmiles(smi)
r= rdMD.CalcRDF(m)+rdMD.CalcMORSE(m)
print r
Sincerely,
Abhik Seal Ph.D. (Cheminformatics
Thanks Greg and Paul for clarification . Hoping to get the release soon.
Cheers,
Abhik Seal Ph.D. (Cheminformatics)
On Thu, Jul 13, 2017 at 1:10 PM, Greg Landrum <greg.land...@gmail.com>
wrote:
> To further elaborate on this: the new 3D descriptors are currently
> availab
>
>
> --
> David Cosgrove
> Freelance computational chemistry and chemoinformatics developer
> http://cozchemix.co.uk
>
>
> --
> Check out the vibrant tech community on one of the world's mo
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