Comments for pharmine http://voyagememoirs.com/pharmine Data mining in Pharmacy Wed, 10 Mar 2010 03:04:25 +0000 http://wordpress.org/?v=2.3.2 Comment on PaDEL-ADV by vamsi http://voyagememoirs.com/pharmine/2009/11/09/padel-adv/#comment-1178 vamsi Wed, 24 Feb 2010 11:58:43 +0000 http://voyagememoirs.com/pharmine/2009/11/09/padel-adv/#comment-1178 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 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

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Comment on KNIME - Part I: Overview by Yotkes http://voyagememoirs.com/pharmine/2008/03/15/knime-part-i-overview/#comment-1159 Yotkes Tue, 09 Feb 2010 13:34:06 +0000 http://voyagememoirs.com/pharmine/2008/03/15/knime-part-i-overview/#comment-1159 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 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

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Comment on Data mining tools comparison - Summary by Ingo Mierswa http://voyagememoirs.com/pharmine/2008/05/18/summary/#comment-1148 Ingo Mierswa Sun, 31 Jan 2010 13:52:56 +0000 http://voyagememoirs.com/pharmine/2008/05/18/summary/#comment-1148 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 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

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Comment on PaDEL-ADV by holger http://voyagememoirs.com/pharmine/2009/11/09/padel-adv/#comment-1141 holger Mon, 18 Jan 2010 15:50:23 +0000 http://voyagememoirs.com/pharmine/2009/11/09/padel-adv/#comment-1141 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 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

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Comment on KNIME - Part I: Overview by Charles Bergren http://voyagememoirs.com/pharmine/2008/03/15/knime-part-i-overview/#comment-1136 Charles Bergren Fri, 01 Jan 2010 19:07:41 +0000 http://voyagememoirs.com/pharmine/2008/03/15/knime-part-i-overview/#comment-1136 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 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

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Comment on Data mining tools comparison - Summary by Frank Xavier http://voyagememoirs.com/pharmine/2008/05/18/summary/#comment-685 Frank Xavier Mon, 30 Mar 2009 16:36:12 +0000 http://voyagememoirs.com/pharmine/2008/05/18/summary/#comment-685 Dear Yap Chun Wei, thanks for your informative texts about the various data mining tools and your in-depth comparison. It gives a lot of insight into these tools and their usefulness as well as their short comings. And good pointers for the open source projects on where to improve their great software tools. Regarding the multi-core features, I can really recommend the RapidMiner Enterprise Edition. The speed-up is enormous. Since you are an assistance professor at National University of Singapore, you could ask the team at Rapid-I for academic pricing. They offer an academic version of RapidMiner at a reduced price for universities, professors, research assistants, and students. Looking at RapidMiner, KNIME, Weka, and the R-Project, I see four enterprise ready data mining tools and a lot of dynamic in the further development of these tools, which is good for all data miners, both in academic research and commercial applications. Best wishes, Frank Dear Yap Chun Wei,

thanks for your informative texts about the various data mining tools and your in-depth comparison. It gives a lot of insight into these tools and their usefulness as well as their short comings. And good pointers for the open source projects on where to improve their great software tools.

Regarding the multi-core features, I can really recommend the RapidMiner Enterprise Edition. The speed-up is enormous. Since you are an assistance professor at National University of Singapore, you could ask the team at Rapid-I for academic pricing. They offer an academic version of RapidMiner at a reduced price for universities, professors, research assistants, and students.

Looking at RapidMiner, KNIME, Weka, and the R-Project, I see four enterprise ready data mining tools and a lot of dynamic in the further development of these tools, which is good for all data miners, both in academic research and commercial applications.

Best wishes,
Frank

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Comment on KNIME - Part I: Overview by Frank Xavier http://voyagememoirs.com/pharmine/2008/03/15/knime-part-i-overview/#comment-684 Frank Xavier Mon, 30 Mar 2009 16:20:19 +0000 http://voyagememoirs.com/pharmine/2008/03/15/knime-part-i-overview/#comment-684 You can use RapidMiner ( http://www.RapidMiner.com/ ), another open source data mining tool, to convert Microsoft Excel sheets, SVM^light or LibSVM files to ARFF or CSV format or into a database of your choice and then load the data into KNIME from there. While RapidMiner is no dedicated ETL tool (Extract, Transform, Load), you can use it for that purpose as well. And if you install RapidMiner anyway, you can also use it as an alternative or additional data mining tool. It's downloadable for free and well worth a try. Have fun, Frank You can use RapidMiner ( http://www.RapidMiner.com/ ), another open source data mining tool, to convert Microsoft Excel sheets, SVM^light or LibSVM files to ARFF or CSV format or into a database of your choice and then load the data into KNIME from there.

While RapidMiner is no dedicated ETL tool (Extract, Transform, Load), you can use it for that purpose as well.

And if you install RapidMiner anyway, you can also use it as an alternative or additional data mining tool. It’s downloadable for free and well worth a try.

Have fun,
Frank

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Comment on Support vector machine (SVM) by Yap Chun Wei http://voyagememoirs.com/pharmine/2008/06/28/support-vector-machine-svm/#comment-655 Yap Chun Wei Mon, 23 Mar 2009 05:23:37 +0000 http://voyagememoirs.com/pharmine/2008/06/28/support-vector-machine-svm/#comment-655 No problem, you can translate it to German. No problem, you can translate it to German.

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Comment on Support vector machine (SVM) by www.preiserhoehung.de http://voyagememoirs.com/pharmine/2008/06/28/support-vector-machine-svm/#comment-624 www.preiserhoehung.de Wed, 11 Mar 2009 05:23:57 +0000 http://voyagememoirs.com/pharmine/2008/06/28/support-vector-machine-svm/#comment-624 I found your topic "Support vector machine (SVM) | pharmine" when i was searching for Combinatorial chemistry and it is really intresting for me. If its OK for you i would like to translate your topic and post it on my german blog about Combinatorial chemistry. I link back to your topic of course! I found your topic “Support vector machine (SVM) | pharmine” when i was searching for Combinatorial chemistry and it is really intresting for me. If its OK for you i would like to translate your topic and post it on my german blog about Combinatorial chemistry. I link back to your topic of course!

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Comment on KNIME - Part V: Parameter optimization of machine learning/statistical methods by Alexwebmaster http://voyagememoirs.com/pharmine/2008/03/23/knime-part-v-parameter-optimization-of-machine-learningstatistical-methods/#comment-604 Alexwebmaster Tue, 03 Mar 2009 11:31:54 +0000 http://voyagememoirs.com/pharmine/2008/03/23/knime-part-v-parameter-optimization-of-machine-learningstatistical-methods/#comment-604 Hello webmaster I would like to share with you a link to your site write me here preonrelt@mail.ru Hello webmaster
I would like to share with you a link to your site
write me here preonrelt@mail.ru

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