http://cheminfo.informatics.indiana.edu/~rguha/
Rajarshi Guha
I'm a post-doc in the School of Informatics at the Indiana University working and work on cheminformatics and chemical datamining problems.
My main areas of interest are QSAR methodology development, chemical data mining and development of cheminformatic web services and workflows.
Previously I have been involved in the the development of predictive QSAR models for biological endpoints as well as development of model validation & interpretation methods. Both these areas make extensive use of various statistical methods ranging from linear regression to neural networks and random forests. In the context of my research I've done quite a bit of coding using C and python. For my statistical work my favorite package is R. I also have an interest in cheminformatics and have contributed a bit of code to the CDK and the Jmol projects.
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The menu alongside does not work with IE. Use Firefox, Mozilla, Safari or anything else but IE!
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我用的IE游览器,更多目录中的看不到,如果你是化学方面的,你不妨装个上面提示的游览器,进去看看
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The rcdk Package
November 29, 2006
Version 2.6.1
Date 2006-11-28
Title rcdk - Interface to the CDK Libraries
Author Rajarshi Guha <rguha@indiana.edu>
Maintainer Rajarshi Guha <rguha@indiana.edu>
Depends R (>= 2.0.0), rJava, fingerprint
License GPL version 2 or later, Java part see doc
Description This package allows the user to access functionality in the CDK, a Java framework for cheminformatics. This allows the user to load molecules, evaluate fingerprints, calculate
molecular descriptors and so on. In addition the CDK API allows the user to view structures in
2D. The package can also use JChemPaint, to draw 2D structure and use them within R and Jmol to view structures in 3D
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前久注意此包,不过才有几百K,几天不见,新版本更新,超过了15MB,对于化学方面R的用户的福音啊
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http://almost.cubic.uni-koeln.de/cdk/cdk_top
The Chemistry Development Kit (CDK) The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics. It is now developed by more than 40 developers all over the world and used in more than 10 different academic as well as industrial projects world wide.
About the Chemistry Development Kit (CDK)
The CDK originated in the lab of Christoph Steinbeck as a successor of his older CompChem libraries, which urgently needed a rewrite. In autumn 2000, Christoph Steinbeck, Egon Willighagen and Dan Gezelter met at Notre Dame University, South Bend, USA, to discuss the arcitecture of the package. On the flight back to Europe, a first draft of the data classes were written.
In the past four years, the CDK library evolved into a fully blown chemoinformatics package with code reaching from QSAR descriptor calculations to 2D and 3D model building. Programs like the 2D structure editor JChemPaint and NMRShiftDB, a database of organic molecules and their NMR spectra are based on the Chemistry Development Kit (CDK). You can learn about these on the page "Software using CDK".
More information about using CDK can be found in the Documentation section of this website. People interested in the CDK development are encouraged to check out the Development section as well. Some people might want to go directly to the Sourceforge pages of the Chemistry Development Kit to submit a bug, subscribe to a mailing list or download a release.
If you have any questions about CDK, please see the Contact section for information on how to reach the CDK developers. The list of source code contributors is long and can be viewed from the list of contributors.
Last but not least, a showcase web application demonstrating CDK functionality has been set-up at
http://www.chemistry-development-kit.org.
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如果你想在化学研究中用R,上面的信息已经足够去去顺藤摸瓜了