chemicalinformatics.blogspot.com

chemical informatics

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, April 21, 2009. CBA, CMAR and CPAR implementation. Http:/ www.csc.liv.ac.uk/ frans/KDD/Software/. Wednesday, April 15, 2009. Http:/ www.simbiosys.ca/sprout/index.html. Wednesday, April 1, 2009. SDK for chemical informatics. Http:/ www.povray.org/download/. Tuesday, March 31, 2009. Thursday, March 26, 2009. Join two fragments with Charmm JOIN command. Or because of nonbond parameters? Define test...

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chemical informatics | chemicalinformatics.blogspot.com Reviews

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Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, April 21, 2009. CBA, CMAR and CPAR implementation. Http:/ www.csc.liv.ac.uk/ frans/KDD/Software/. Wednesday, April 15, 2009. Http:/ www.simbiosys.ca/sprout/index.html. Wednesday, April 1, 2009. SDK for chemical informatics. Http:/ www.povray.org/download/. Tuesday, March 31, 2009. Thursday, March 26, 2009. Join two fragments with Charmm JOIN command. Or because of nonbond parameters? Define test...

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chemical informatics | chemicalinformatics.blogspot.com Reviews

https://chemicalinformatics.blogspot.com

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, April 21, 2009. CBA, CMAR and CPAR implementation. Http:/ www.csc.liv.ac.uk/ frans/KDD/Software/. Wednesday, April 15, 2009. Http:/ www.simbiosys.ca/sprout/index.html. Wednesday, April 1, 2009. SDK for chemical informatics. Http:/ www.povray.org/download/. Tuesday, March 31, 2009. Thursday, March 26, 2009. Join two fragments with Charmm JOIN command. Or because of nonbond parameters? Define test...

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chemicalinformatics.blogspot.com

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chemical informatics: September 2008

http://chemicalinformatics.blogspot.com/2008_09_01_archive.html

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, September 30, 2008. Unix split big file. Split - bytes=2500m vlibaa.mol2 vaa. 1 Add mol2 reader. 2 Add Gasteiger Charges. 3 Add mol2 writer. 4 click mol2 reader ( set source file and then click keep properties, unclick mol2 info charge). 5 click mol2 writer (set source file). Antechamber -i qq.mol2 -fi mol2 -c gas -fo mol2 -o qq charge.mol2. But only process one molecule/per file. CGetNumber cn ...

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chemical informatics: March 2008

http://chemicalinformatics.blogspot.com/2008_03_01_archive.html

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, March 25, 2008. I would like to post 4 reviews every week on chemical informatics, computational chemistry, bioinformatics, medicinal chemistry and so on. Subscribe to: Posts (Atom). Refer to my personal web site. View my complete profile.

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chemical informatics: July 2008

http://chemicalinformatics.blogspot.com/2008_07_01_archive.html

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, July 29, 2008. Model = svm(species .,data=iris, cross=10) #species . is formula means species vs all other attributes. Plot(model, iris, Petal.Width Petal.Length,slice = list(Sepal.Width = 3, Sepal.Length = 4). Mosaic(table(pred,obs),shade = TRUE). The basic data mining algorithms. Naive bayes (bayesian models). 2 Divide and Conquer: decision tree. C45 (later upgrade to C5.0). Inductive machine ...

4

chemical informatics: April 2008

http://chemicalinformatics.blogspot.com/2008_04_01_archive.html

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Wednesday, April 2, 2008. Inheritance means "is-a", so if you implemented some functions in the base class, when you derive a class, you must make sure that those functions behave the same. An example is if you create a base class:. Virtual void fly()=0;. And then you do:. Public chicken: public bird. Subscribe to: Posts (Atom). Refer to my personal web site. View my complete profile.

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chemical informatics: August 2008

http://chemicalinformatics.blogspot.com/2008_08_01_archive.html

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Wednesday, August 27, 2008. Xleap add charge and write pdb. If u want to write the charges in the .pdb file, u need to set the. Pdbwritecharges option on in xleap, and then save it, as follows;. Set default PdbWriteCharges on. Savepdb molecule molecule.pdb. The molecule.pdb file's last column is going to have the charge info. Now,. Which program can be used to see these charges. GRASP definitely can.

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chemicalinformatics.blogspot.com

chemical informatics

Cheminformatics, chemical informatics, chemeoinformatics, computational chemistry and bioinformatics. Tuesday, April 21, 2009. CBA, CMAR and CPAR implementation. Http:/ www.csc.liv.ac.uk/ frans/KDD/Software/. Wednesday, April 15, 2009. Http:/ www.simbiosys.ca/sprout/index.html. Wednesday, April 1, 2009. SDK for chemical informatics. Http:/ www.povray.org/download/. Tuesday, March 31, 2009. Thursday, March 26, 2009. Join two fragments with Charmm JOIN command. Or because of nonbond parameters? Define test...

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