Comments for pharmine

Comment on CoMFA practical/tutorial by rajesh guru

rajesh guru — Thu, 19 Aug 2010 10:11:52 +0000

sir please help me if you have the tutorial for sybyl 1.1.1.X for comfa

Comment on KNIME - Part I: Overview by Luca

Luca — Mon, 17 May 2010 10:53:31 +0000

Thanks Frank,

I did not know RapidMiner. After a couple of minutes using it, i can attest that it’s certainly user-friendlier than Knime for reading data, performing basic operations on them and looking at the results in interactive manner.

Comment on OECD Principles For The Validation, For Regulatory Purposes, Of (Quantitative) Structure-Activity Relationship Models by silvia

silvia — Tue, 20 Apr 2010 13:32:05 +0000

If you are working on QSAR models, it is good to apply the OECD principles and to report your model in the JRC QSAR Model Database, which is freely accessible from the JRC website (http://ecb.jrc.ec.europa.eu/qsar/qsar-tools/index.php?c=QRF)

Comment on Orange - Part III: Descriptor scaling by muawia

muawia — Sun, 18 Apr 2010 18:42:52 +0000

please i want the descriptor

Comment on TANAGRA - Part III: Descriptor scaling by Sue Mann

Sue Mann — Thu, 18 Mar 2010 06:08:12 +0000

Hi
I am doing a PhD on medical scoring systems, using Tanagra. I need to train a set, after randomising, and be able to keep the training rules (which has been developed on the 1st set of randomised data) and to be able to apply them to the testing set. Can you pleas advise me if this is feasible within Tanagra.

I hope you can help me. I am using Tanagra 1.433
Thankyou.

Comment on PaDEL-ADV by vamsi

vamsi — Wed, 24 Feb 2010 11:58:43 +0000

Dear sir,
I am very glad to know about padel-ADV for virtual screening but when i try to run on ubuntu linux getting following error and on windows 7 MGLTools path is not being recognized. please help me to solve this problem

Thank you

With regards,
vamsi

Error:
ImportError: liblapack.so.3: cannot open shared object file: No such file or directory
Traceback (most recent call last):
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/AutoDockTools/Utilities24/pdbqt_to_pdb.py”, line 7, in
from MolKit.pdbWriter import PdbWriter
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/pdbWriter.py”, line 16, in
from MolKit.pdbParser import PdbParser
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/pdbParser.py”, line 50, in
from MolKit.moleculeParser import MoleculeParser
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/moleculeParser.py”, line 15, in
from MolKit.molecule import Atom
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/molecule.py”, line 25, in
from mglutil.util import misc
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/mglutil/util/misc.py”, line 19, in
import numpy.oldnumeric as Numeric
File “/home/vamsi/MGLTools-1.5.4/lib/python2.5/site-packages/numpy/__init__.py”, line 103, in
import linalg
File “/home/vamsi/MGLTools-1.5.4/lib/python2.5/site-packages/numpy/linalg/__init__.py”, line 4, in
from linalg import *
File “/home/vamsi/MGLTools-1.5.4/lib/python2.5/site-packages/numpy/linalg/linalg.py”, line 29, in
from numpy.linalg import lapack_lite
ImportError: liblapack.so.3: cannot open shared object file: No such file or directory
Traceback (most recent call last):
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/AutoDockTools/Utilities24/pdbqt_to_pdb.py”, line 7, in
from MolKit.pdbWriter import PdbWriter
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/pdbWriter.py”, line 16, in
from MolKit.pdbParser import PdbParser
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/pdbParser.py”, line 50, in
from MolKit.moleculeParser import MoleculeParser
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/moleculeParser.py”, line 15, in
from MolKit.molecule import Atom
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/MolKit/molecule.py”, line 25, in
from mglutil.util import misc
File “/home/vamsi/MGLTools-1.5.4/MGLToolsPckgs/mglutil/util/misc.py”, line 19, in
import numpy.oldnumeric as Numeric
File “/home/vamsi/MGLTools-1.5.4/lib/python2.5/site-packages/numpy/__init__.py”, line 103, in
import linalg
File “/home/vamsi/MGLTools-1.5.4/lib/python2.5/site-packages/numpy/linalg/__init__.py”, line 4, in
from linalg import *
File “/home/vamsi/MGLTools-1.5.4/lib/python2.5/site-packages/numpy/linalg/linalg.py”, line 29, in
from numpy.linalg import lapack_lite

Comment on KNIME - Part I: Overview by Yotkes

Yotkes — Tue, 09 Feb 2010 13:34:06 +0000

I am looking for outliers detector algorithm — Java open source that run on top of DB or file (CSV)
All the parameters are strings, no numeric parameters.
I need it for high volume

Anyone can please help?
Sorry if I am not at the right forum

Comment on Data mining tools comparison - Summary by Ingo Mierswa

Ingo Mierswa — Sun, 31 Jan 2010 13:52:56 +0000

Hi,

it has been quite a while since I visited your web site. I just wanted to let you know that the support for multicores in RapidMiner is now part of the freely available community edition of RapidMiner - as well as all other extensions which were formerly only available for our enterprise customers.

The second information is about the process handling: beginning with RapidMiner 5, there is also a process flow design available like that known from the Weka Knowledge Flow or SPSS Clementine. Now RapidMiner combines its power in modeling and validation with the ease of useness of other solutions. The RapidMiner 5 Release Candidate was released end of last year and maybe you want to give it another try.

Hope you and your readers find this information interesting.

All the best,
Ingo

Comment on PaDEL-ADV by holger

holger — Mon, 18 Jan 2010 15:50:23 +0000

it’s almost impossible to subscribe to you blog, because of the embedded header. To reproduce: open firefox, go to your blog, try to click on the “subscribe” icon in the address bar.

Best, Holger

Comment on KNIME - Part I: Overview by Charles Bergren

Charles Bergren — Fri, 01 Jan 2010 19:07:41 +0000

In Excel, I’ve saved xls files using ‘other’ (comma delimited) formats and then used the knime file reader to import them. Works fine on the knime version I downloaded a couple of days back