SlideShare a Scribd company logo

Integrating R with the CDK: Enhanced Chemical Data Mining

Rajarshi Guha
Rajarshi Guha

The document discusses integrating the statistical programming language R with chemical toolkits CDK and PubChem. It describes how R can be used to perform cheminformatics tasks like loading molecules, generating fingerprints, calculating descriptors, and building QSAR models. The integration allows accessing cheminformatics functionality from R and performing statistical analysis and modeling of chemical data.

Technology
1 of 32
Downloaded 89 times
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining
Integrating R with the CDK: Enhanced Chemical Data Mining

More Related Content

Similar to Integrating R with the CDK: Enhanced Chemical Data Mining (20)

PDF
R & CDK: A Sturdy Platform in the Oceans of Chemical Data}
Rajarshi Guha
 
PDF
Corba 2
SasiKumar Petchiappan
 
PDF
Architecture Patterns with Python 1st Edition Harry Percival
ookuboichika
 
PDF
Chemical Data Mining: Open Source & Reproducible
Rajarshi Guha
 
PDF
Datascience Training with Hadoop, Python Machine Learning & Scala, Spark
SequelGate
 
PDF
Instant download Architecture Patterns with Python 1st Edition Harry Percival...
ramorafiga
 
PDF
MineDB Mineral Resource Evaluation White Paper
Derek Diamond
 
PPTX
Cinfony - Bring cheminformatics toolkits into tune
baoilleach
 
PPTX
Structure mapping your way to better software
matthoneycutt
 
PDF
Sdlc
SantoshK1687
 
PDF
MongoDB for Java Developers with Spring Data
Chris Richardson
 
PPT
Object Oriented Concepts and Principles
deonpmeyer
 
DOC
Web sphere application server performance tuning workshop
Rohit Kelapure
 
PDF
Architecture Patterns with Python 1st Edition Harry Percival
allendanelia
 
PDF
Learning Android 1st Edition Marko Gargenta
desiovissio
 
PPTX
OpenCV+Android.pptx
Vishwas459764
 
PPTX
Cinfony - Combining disparate cheminformatics resources into a single toolkit
baoilleach
 
PDF
Mac ruby deployment
Thilo Utke
 
DOC
Java database programming with jdbc
sriram raj
 
PDF
Openobject bi
openerpwiki
 
R & CDK: A Sturdy Platform in the Oceans of Chemical Data}
Rajarshi Guha
 
Corba 2
SasiKumar Petchiappan
 
Architecture Patterns with Python 1st Edition Harry Percival
ookuboichika
 
Chemical Data Mining: Open Source & Reproducible
Rajarshi Guha
 
Datascience Training with Hadoop, Python Machine Learning & Scala, Spark
SequelGate
 
Instant download Architecture Patterns with Python 1st Edition Harry Percival...
ramorafiga
 
MineDB Mineral Resource Evaluation White Paper
Derek Diamond
 
Cinfony - Bring cheminformatics toolkits into tune
baoilleach
 
Structure mapping your way to better software
matthoneycutt
 
Sdlc
SantoshK1687
 
MongoDB for Java Developers with Spring Data
Chris Richardson
 
Object Oriented Concepts and Principles
deonpmeyer
 
Web sphere application server performance tuning workshop
Rohit Kelapure
 
Architecture Patterns with Python 1st Edition Harry Percival
allendanelia
 
Learning Android 1st Edition Marko Gargenta
desiovissio
 
OpenCV+Android.pptx
Vishwas459764
 
Cinfony - Combining disparate cheminformatics resources into a single toolkit
baoilleach
 
Mac ruby deployment
Thilo Utke
 
Java database programming with jdbc
sriram raj
 
Openobject bi
openerpwiki
 

More from Rajarshi Guha (20)

PDF
Pharos: A Torch to Use in Your Journey in the Dark Genome
Rajarshi Guha
 
PDF
Pharos: Putting targets in context
Rajarshi Guha
 
PDF
Pharos – A Torch to Use in Your Journey In the Dark Genome
Rajarshi Guha
 
PDF
Pharos - Face of the KMC
Rajarshi Guha
 
PDF
Enhancing Prioritization & Discovery of Novel Combinations using an HTS Platform
Rajarshi Guha
 
PDF
What can your library do for you?
Rajarshi Guha
 
PDF
So I have an SD File … What do I do next?
Rajarshi Guha
 
PDF
Characterization of Chemical Libraries Using Scaffolds and Network Models
Rajarshi Guha
 
PDF
From Data to Action : Bridging Chemistry and Biology with Informatics at NCATS
Rajarshi Guha
 
PDF
Robots, Small Molecules & R
Rajarshi Guha
 
PDF
Fingerprinting Chemical Structures
Rajarshi Guha
 
PDF
Exploring Compound Combinations in High Throughput Settings: Going Beyond 1D...
Rajarshi Guha
 
PDF
When the whole is better than the parts
Rajarshi Guha
 
PDF
Exploring Compound Combinations in High Throughput Settings: Going Beyond 1D ...
Rajarshi Guha
 
PDF
Pushing Chemical Biology Through the Pipes
Rajarshi Guha
 
PDF
Characterization and visualization of compound combination responses in a hig...
Rajarshi Guha
 
PDF
The BioAssay Research Database
Rajarshi Guha
 
PDF
Cloudy with a Touch of Cheminformatics
Rajarshi Guha
 
PDF
Chemogenomics in the cloud: Is the sky the limit?
Rajarshi Guha
 
PDF
Quantifying Text Sentiment in R
Rajarshi Guha
 
Pharos: A Torch to Use in Your Journey in the Dark Genome
Rajarshi Guha
 
Pharos: Putting targets in context
Rajarshi Guha
 
Pharos – A Torch to Use in Your Journey In the Dark Genome
Rajarshi Guha
 
Pharos - Face of the KMC
Rajarshi Guha
 
Enhancing Prioritization & Discovery of Novel Combinations using an HTS Platform
Rajarshi Guha
 
What can your library do for you?
Rajarshi Guha
 
So I have an SD File … What do I do next?
Rajarshi Guha
 
Characterization of Chemical Libraries Using Scaffolds and Network Models
Rajarshi Guha
 
From Data to Action : Bridging Chemistry and Biology with Informatics at NCATS
Rajarshi Guha
 
Robots, Small Molecules & R
Rajarshi Guha
 
Fingerprinting Chemical Structures
Rajarshi Guha
 
Exploring Compound Combinations in High Throughput Settings: Going Beyond 1D...
Rajarshi Guha
 
When the whole is better than the parts
Rajarshi Guha
 
Exploring Compound Combinations in High Throughput Settings: Going Beyond 1D ...
Rajarshi Guha
 
Pushing Chemical Biology Through the Pipes
Rajarshi Guha
 
Characterization and visualization of compound combination responses in a hig...
Rajarshi Guha
 
The BioAssay Research Database
Rajarshi Guha
 
Cloudy with a Touch of Cheminformatics
Rajarshi Guha
 
Chemogenomics in the cloud: Is the sky the limit?
Rajarshi Guha
 
Quantifying Text Sentiment in R
Rajarshi Guha
 
Ad

Recently uploaded (20)

PDF
Hyderabad MuleSoft In-Person Meetup (June 21, 2025) Slides
Ravi Tamada
 
PPTX
Mastering Authorization: Integrating Authentication and Authorization Data in...
Hitachi, Ltd. OSS Solution Center.
 
PDF
Understanding AI Optimization AIO, LLMO, and GEO
CoDigital
 
PDF
Hello I'm "AI" Your New _________________
Dr. Tathagat Varma
 
PDF
Java 25 and Beyond - A Roadmap of Innovations
Ana-Maria Mihalceanu
 
PPTX
2025 HackRedCon Cyber Career Paths.pptx Scott Stanton
Scott Stanton
 
PDF
Kubernetes - Architecture & Components.pdf
geethak285
 
PDF
Why aren't you using FME Flow's CPU Time?
Safe Software
 
PPTX
Smarter Governance with AI: What Every Board Needs to Know
OnBoard
 
PDF
Supporting the NextGen 911 Digital Transformation with FME
Safe Software
 
PDF
Darley - FIRST Copenhagen Lightning Talk (2025-06-26) Epochalypse 2038 - Time...
treyka
 
PPSX
Usergroup - OutSystems Architecture.ppsx
Kurt Vandevelde
 
PDF
“Scaling i.MX Applications Processors’ Native Edge AI with Discrete AI Accele...
Edge AI and Vision Alliance
 
PPTX
New ThousandEyes Product Innovations: Cisco Live June 2025
ThousandEyes
 
PDF
Bridging CAD, IBM TRIRIGA & GIS with FME: The Portland Public Schools Case
Safe Software
 
PPTX
MARTSIA: A Tool for Confidential Data Exchange via Public Blockchain - Pitch ...
Michele Kryston
 
PPTX
Practical Applications of AI in Local Government
OnBoard
 
PDF
5 Things to Consider When Deploying AI in Your Enterprise
Safe Software
 
PPTX
Wondershare Filmora Crack Free Download 2025
josanj305
 
PDF
Dev Dives: Accelerating agentic automation with Autopilot for Everyone
UiPathCommunity
 
Hyderabad MuleSoft In-Person Meetup (June 21, 2025) Slides
Ravi Tamada
 
Mastering Authorization: Integrating Authentication and Authorization Data in...
Hitachi, Ltd. OSS Solution Center.
 
Understanding AI Optimization AIO, LLMO, and GEO
CoDigital
 
Hello I'm "AI" Your New _________________
Dr. Tathagat Varma
 
Java 25 and Beyond - A Roadmap of Innovations
Ana-Maria Mihalceanu
 
2025 HackRedCon Cyber Career Paths.pptx Scott Stanton
Scott Stanton
 
Kubernetes - Architecture & Components.pdf
geethak285
 
Why aren't you using FME Flow's CPU Time?
Safe Software
 
Smarter Governance with AI: What Every Board Needs to Know
OnBoard
 
Supporting the NextGen 911 Digital Transformation with FME
Safe Software
 
Darley - FIRST Copenhagen Lightning Talk (2025-06-26) Epochalypse 2038 - Time...
treyka
 
Usergroup - OutSystems Architecture.ppsx
Kurt Vandevelde
 
“Scaling i.MX Applications Processors’ Native Edge AI with Discrete AI Accele...
Edge AI and Vision Alliance
 
New ThousandEyes Product Innovations: Cisco Live June 2025
ThousandEyes
 
Bridging CAD, IBM TRIRIGA & GIS with FME: The Portland Public Schools Case
Safe Software
 
MARTSIA: A Tool for Confidential Data Exchange via Public Blockchain - Pitch ...
Michele Kryston
 
Practical Applications of AI in Local Government
OnBoard
 
5 Things to Consider When Deploying AI in Your Enterprise
Safe Software
 
Wondershare Filmora Crack Free Download 2025
josanj305
 
Dev Dives: Accelerating agentic automation with Autopilot for Everyone
UiPathCommunity
 
Ad