SlideShare a Scribd company logo
© 2018 KNIME AG. All Rights Reserved.
Chemistry Data Basics
with KNIME Analytics Platform
© 2018 KNIME AG. All Rights Reserved. 2
Chemistry basics
• Chemistry formats
• Standardization
• Saving files
© 2018 KNIME AG. All Rights Reserved. 3
Overview of types in KNIME
• Basic KNIME types
• string, integer, double
• KNIME core chemistry types:
• smiles, sdf, mol, mol2
• Structures in these formats
can be rendered in KNIME
tables
© 2018 KNIME AG. All Rights Reserved. 4
New Node: File Reader
Workhorse of KNIME Source nodes
• Reads text based files
• Many advanced features allow it to read most ‘weird’ files
• Short lines, inline comments, headers, and special encoding
• Distinguishes smiles and smarts formats
4
YouTube KNIME TV Channel video:
https://youtu.be/flaHQw-Qhlg
© 2018 KNIME AG. All Rights Reserved. 5
Using knime:// URLs in file dialogs
Convenient and portable approach to reference files
in workflows.
© 2018 KNIME AG. All Rights Reserved. 6
Nodes for reading and writing files
Reader and writers provided for:
- sdf, smiles, mol, mol2
© 2018 KNIME AG. All Rights Reserved. 7
A bit more about reading SD files
© 2018 KNIME AG. All Rights Reserved. 8
Sketching chemical structures – use Marvin
MarvinSketch
• Provided by Chemaxon/Infocom
• Sketch structures in the configuration dialog
• Execute node to inject structures into workflow
© 2018 KNIME AG. All Rights Reserved. 9
Nodes for type manipulation
9
9
• Molecule Type Cast
• Casts any string as a chemical type (i.e. It
tells KNIME “This is a smiles string”)
• Useful when reading data form a csv file or
database.
• Marvin MolConverter
• Provided by Chemaxon/Infocom
• Translates seamlessly between types
(smiles ó sdf ó mrv)
© 2018 KNIME AG. All Rights Reserved. 10
Standardization
• Generate canonical SMILES
© 2018 KNIME AG. All Rights Reserved. 11
Saving files with writer nodes
Reader and writers provided for:
- sdf, smiles, mol, mol2
© 2018 KNIME AG. All Rights Reserved. 12
Additional Resources
12
KNIME pages (https://www.knime.com)
• SOLUTIONS for example workflows
• RESOURCES/LEARNING HUB https://www.knime.com/learning-hub
• RESOURCES/NODE GUIDE https://www.knime.com/nodeguide
• Book WILL THEY BLEND https://www.knime.com/knimepress/will-they-blend
KNIME Tech pages
• FORUM for questions and answers https://forum.knime.com
• DOCUMENTATION for docs, FAQ, changelogs, ...
• COMMUNITY CONTRIBUTIONS for dev instructions and third party nodes
KNIME TV on YouTube https://www.youtube.com/user/KNIMETV
13© 2018 KNIME AG. All Rights Reserved.
The KNIME® trademark and logo and OPEN FOR INNOVATION® trademark are used by
KNIME.com AG under license from KNIME GmbH, and are registered in the United States.
KNIME® is also registered in Germany.

More Related Content

What's hot

KNIME Software Overview
KNIME Software OverviewKNIME Software Overview
KNIME Software Overview
KNIMESlides
 
Webinar: Behind the Scenes on Guided Analytics
Webinar: Behind the Scenes on Guided AnalyticsWebinar: Behind the Scenes on Guided Analytics
Webinar: Behind the Scenes on Guided Analytics
KNIMESlides
 
Open Source Story and what’s new in KNIME Software
Open Source Story and what’s new in KNIME SoftwareOpen Source Story and what’s new in KNIME Software
Open Source Story and what’s new in KNIME Software
KNIMESlides
 
Knime customer intelligence on social media: Text Analytics vs. Network Mining
Knime customer intelligence on social media: Text Analytics vs. Network MiningKnime customer intelligence on social media: Text Analytics vs. Network Mining
Knime customer intelligence on social media: Text Analytics vs. Network Mining
KNIMESlides
 
Knime customer intelligence on social media odsc london
Knime customer intelligence on social media odsc london   Knime customer intelligence on social media odsc london
Knime customer intelligence on social media odsc london
Jessica Willis
 
KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...
KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...
KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...
KNIMESlides
 
Guided Automation- A Blueprint for Interactive Automated Machine Learning
Guided Automation- A Blueprint for Interactive Automated Machine LearningGuided Automation- A Blueprint for Interactive Automated Machine Learning
Guided Automation- A Blueprint for Interactive Automated Machine Learning
KNIMESlides
 
Sentiment Analysis with Deep Learning, Machine Learning or Lexicon based
Sentiment Analysis with Deep Learning, Machine Learning or Lexicon basedSentiment Analysis with Deep Learning, Machine Learning or Lexicon based
Sentiment Analysis with Deep Learning, Machine Learning or Lexicon based
KNIMESlides
 
Advanced analytics for the Internet of Things. Restocking Rental Bike Stations
Advanced analytics for the Internet of Things. Restocking Rental Bike StationsAdvanced analytics for the Internet of Things. Restocking Rental Bike Stations
Advanced analytics for the Internet of Things. Restocking Rental Bike Stations
KNIMESlides
 
Transforming KNIME Consumer Data into Actionable Insights
Transforming KNIME Consumer Data into Actionable InsightsTransforming KNIME Consumer Data into Actionable Insights
Transforming KNIME Consumer Data into Actionable Insights
MMI Agency
 
Just add Imagination
Just add ImaginationJust add Imagination
Just add Imagination
KNIMESlides
 
Text Processing with KNIME
Text Processing with KNIMEText Processing with KNIME
Text Processing with KNIME
KNIMESlides
 
KNIME - Create Workflow with KNIME
KNIME - Create Workflow with KNIMEKNIME - Create Workflow with KNIME
KNIME - Create Workflow with KNIME
Billy Wong
 
The Race To Better Datacenters - Tailormade Colocation by Globalways AG
The Race To Better Datacenters - Tailormade Colocation by Globalways AGThe Race To Better Datacenters - Tailormade Colocation by Globalways AG
The Race To Better Datacenters - Tailormade Colocation by Globalways AG
Markus Binder
 
Anomaly Detection - Discover unknown Frauds and Anomalies using Machine Learning
Anomaly Detection - Discover unknown Frauds and Anomalies using Machine LearningAnomaly Detection - Discover unknown Frauds and Anomalies using Machine Learning
Anomaly Detection - Discover unknown Frauds and Anomalies using Machine Learning
KNIMESlides
 
Codeless Deep Learning for Language Modeling and Image Classification
Codeless Deep Learning for Language Modeling and Image ClassificationCodeless Deep Learning for Language Modeling and Image Classification
Codeless Deep Learning for Language Modeling and Image Classification
KNIMESlides
 
Is it harder to find a taxi when it is raining?
Is it harder to find a taxi when it is raining? Is it harder to find a taxi when it is raining?
Is it harder to find a taxi when it is raining?
Wilfried Hoge
 
On demand cloud services
On demand cloud servicesOn demand cloud services
On demand cloud services
Future Cloud Summit
 
Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...
Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...
Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...
InfluxData
 
Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...
Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...
Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...
InfluxData
 

What's hot (20)

KNIME Software Overview
KNIME Software OverviewKNIME Software Overview
KNIME Software Overview
 
Webinar: Behind the Scenes on Guided Analytics
Webinar: Behind the Scenes on Guided AnalyticsWebinar: Behind the Scenes on Guided Analytics
Webinar: Behind the Scenes on Guided Analytics
 
Open Source Story and what’s new in KNIME Software
Open Source Story and what’s new in KNIME SoftwareOpen Source Story and what’s new in KNIME Software
Open Source Story and what’s new in KNIME Software
 
Knime customer intelligence on social media: Text Analytics vs. Network Mining
Knime customer intelligence on social media: Text Analytics vs. Network MiningKnime customer intelligence on social media: Text Analytics vs. Network Mining
Knime customer intelligence on social media: Text Analytics vs. Network Mining
 
Knime customer intelligence on social media odsc london
Knime customer intelligence on social media odsc london   Knime customer intelligence on social media odsc london
Knime customer intelligence on social media odsc london
 
KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...
KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...
KNIME Data Science Learnathon: From Raw Data To Deployment - Paris - November...
 
Guided Automation- A Blueprint for Interactive Automated Machine Learning
Guided Automation- A Blueprint for Interactive Automated Machine LearningGuided Automation- A Blueprint for Interactive Automated Machine Learning
Guided Automation- A Blueprint for Interactive Automated Machine Learning
 
Sentiment Analysis with Deep Learning, Machine Learning or Lexicon based
Sentiment Analysis with Deep Learning, Machine Learning or Lexicon basedSentiment Analysis with Deep Learning, Machine Learning or Lexicon based
Sentiment Analysis with Deep Learning, Machine Learning or Lexicon based
 
Advanced analytics for the Internet of Things. Restocking Rental Bike Stations
Advanced analytics for the Internet of Things. Restocking Rental Bike StationsAdvanced analytics for the Internet of Things. Restocking Rental Bike Stations
Advanced analytics for the Internet of Things. Restocking Rental Bike Stations
 
Transforming KNIME Consumer Data into Actionable Insights
Transforming KNIME Consumer Data into Actionable InsightsTransforming KNIME Consumer Data into Actionable Insights
Transforming KNIME Consumer Data into Actionable Insights
 
Just add Imagination
Just add ImaginationJust add Imagination
Just add Imagination
 
Text Processing with KNIME
Text Processing with KNIMEText Processing with KNIME
Text Processing with KNIME
 
KNIME - Create Workflow with KNIME
KNIME - Create Workflow with KNIMEKNIME - Create Workflow with KNIME
KNIME - Create Workflow with KNIME
 
The Race To Better Datacenters - Tailormade Colocation by Globalways AG
The Race To Better Datacenters - Tailormade Colocation by Globalways AGThe Race To Better Datacenters - Tailormade Colocation by Globalways AG
The Race To Better Datacenters - Tailormade Colocation by Globalways AG
 
Anomaly Detection - Discover unknown Frauds and Anomalies using Machine Learning
Anomaly Detection - Discover unknown Frauds and Anomalies using Machine LearningAnomaly Detection - Discover unknown Frauds and Anomalies using Machine Learning
Anomaly Detection - Discover unknown Frauds and Anomalies using Machine Learning
 
Codeless Deep Learning for Language Modeling and Image Classification
Codeless Deep Learning for Language Modeling and Image ClassificationCodeless Deep Learning for Language Modeling and Image Classification
Codeless Deep Learning for Language Modeling and Image Classification
 
Is it harder to find a taxi when it is raining?
Is it harder to find a taxi when it is raining? Is it harder to find a taxi when it is raining?
Is it harder to find a taxi when it is raining?
 
On demand cloud services
On demand cloud servicesOn demand cloud services
On demand cloud services
 
Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...
Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...
Steve Litras [Cribl] | The Power of Infinite Choice | InfluxDays Virtual Expe...
 
Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...
Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...
Upgrading Made Easy: Moving to InfluxDB 2.x or InfluxDB Cloud with Cribl LogS...
 

Similar to Chemistry Data Basics with KNIME Analytics Platform

Knime & bioinformatics
Knime & bioinformaticsKnime & bioinformatics
Knime & bioinformatics
BioinformaticsInstitute
 
Processing malaria HTS results using KNIME: a tutorial
Processing malaria HTS results using KNIME: a tutorialProcessing malaria HTS results using KNIME: a tutorial
Processing malaria HTS results using KNIME: a tutorial
Greg Landrum
 
H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...
H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...
H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...
Sri Ambati
 
Janet Cetis Nov2008
Janet Cetis Nov2008Janet Cetis Nov2008
Janet Cetis Nov2008
rbkcapdm
 
Using LLVM to accelerate processing of data in Apache Arrow
Using LLVM to accelerate processing of data in Apache ArrowUsing LLVM to accelerate processing of data in Apache Arrow
Using LLVM to accelerate processing of data in Apache Arrow
DataWorks Summit
 
Apache Arrow: In Theory, In Practice
Apache Arrow: In Theory, In PracticeApache Arrow: In Theory, In Practice
Apache Arrow: In Theory, In Practice
Dremio Corporation
 
Strata London 2016: The future of column oriented data processing with Arrow ...
Strata London 2016: The future of column oriented data processing with Arrow ...Strata London 2016: The future of column oriented data processing with Arrow ...
Strata London 2016: The future of column oriented data processing with Arrow ...
Julien Le Dem
 
West Putting Structured Documents to Work
West Putting Structured Documents to WorkWest Putting Structured Documents to Work
West Putting Structured Documents to Work
National Information Standards Organization (NISO)
 
Ohio Valley Oracle Application User Group
Ohio Valley Oracle Application User GroupOhio Valley Oracle Application User Group
Ohio Valley Oracle Application User Group
Kyle Goodfriend
 
The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...
The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...
The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...
DataWorks Summit/Hadoop Summit
 
Productionizing Spark ML Pipelines with the Portable Format for Analytics
Productionizing Spark ML Pipelines with the Portable Format for AnalyticsProductionizing Spark ML Pipelines with the Portable Format for Analytics
Productionizing Spark ML Pipelines with the Portable Format for Analytics
Nick Pentreath
 
semantic::core - A look back into seven years of enterprise class MediaWiki a...
semantic::core - A look back into seven years of enterprise class MediaWiki a...semantic::core - A look back into seven years of enterprise class MediaWiki a...
semantic::core - A look back into seven years of enterprise class MediaWiki a...
Alexander Gesinn
 
Efficient Data Formats for Analytics with Parquet and Arrow
Efficient Data Formats for Analytics with Parquet and ArrowEfficient Data Formats for Analytics with Parquet and Arrow
Efficient Data Formats for Analytics with Parquet and Arrow
DataWorks Summit/Hadoop Summit
 
Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...
Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...
Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...
Codemotion
 
Inteligencia artificial, open source e IBM Call for Code
Inteligencia artificial, open source e IBM Call for CodeInteligencia artificial, open source e IBM Call for Code
Inteligencia artificial, open source e IBM Call for Code
Luciano Resende
 
S104872 spectrum nas-one-day-jburg-v1809e
S104872 spectrum nas-one-day-jburg-v1809eS104872 spectrum nas-one-day-jburg-v1809e
S104872 spectrum nas-one-day-jburg-v1809e
Tony Pearson
 
The forgotten route: Making Apache Camel work for you
The forgotten route: Making Apache Camel work for youThe forgotten route: Making Apache Camel work for you
The forgotten route: Making Apache Camel work for you
Rogue Wave Software
 
IWMW 1999: SMIL and the world smiles with you
IWMW 1999: SMIL and the world smiles with youIWMW 1999: SMIL and the world smiles with you
IWMW 1999: SMIL and the world smiles with you
IWMW
 
Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...
Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...
Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...
Kolja Manuel Rödel
 
Mule soft mar 2017 Parquet Arrow
Mule soft mar 2017 Parquet ArrowMule soft mar 2017 Parquet Arrow
Mule soft mar 2017 Parquet Arrow
Julien Le Dem
 

Similar to Chemistry Data Basics with KNIME Analytics Platform (20)

Knime & bioinformatics
Knime & bioinformaticsKnime & bioinformatics
Knime & bioinformatics
 
Processing malaria HTS results using KNIME: a tutorial
Processing malaria HTS results using KNIME: a tutorialProcessing malaria HTS results using KNIME: a tutorial
Processing malaria HTS results using KNIME: a tutorial
 
H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...
H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...
H2O Machine Learning with KNIME Analytics Platform - Christian Dietz - H2O AI...
 
Janet Cetis Nov2008
Janet Cetis Nov2008Janet Cetis Nov2008
Janet Cetis Nov2008
 
Using LLVM to accelerate processing of data in Apache Arrow
Using LLVM to accelerate processing of data in Apache ArrowUsing LLVM to accelerate processing of data in Apache Arrow
Using LLVM to accelerate processing of data in Apache Arrow
 
Apache Arrow: In Theory, In Practice
Apache Arrow: In Theory, In PracticeApache Arrow: In Theory, In Practice
Apache Arrow: In Theory, In Practice
 
Strata London 2016: The future of column oriented data processing with Arrow ...
Strata London 2016: The future of column oriented data processing with Arrow ...Strata London 2016: The future of column oriented data processing with Arrow ...
Strata London 2016: The future of column oriented data processing with Arrow ...
 
West Putting Structured Documents to Work
West Putting Structured Documents to WorkWest Putting Structured Documents to Work
West Putting Structured Documents to Work
 
Ohio Valley Oracle Application User Group
Ohio Valley Oracle Application User GroupOhio Valley Oracle Application User Group
Ohio Valley Oracle Application User Group
 
The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...
The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...
The Columnar Era: Leveraging Parquet, Arrow and Kudu for High-Performance Ana...
 
Productionizing Spark ML Pipelines with the Portable Format for Analytics
Productionizing Spark ML Pipelines with the Portable Format for AnalyticsProductionizing Spark ML Pipelines with the Portable Format for Analytics
Productionizing Spark ML Pipelines with the Portable Format for Analytics
 
semantic::core - A look back into seven years of enterprise class MediaWiki a...
semantic::core - A look back into seven years of enterprise class MediaWiki a...semantic::core - A look back into seven years of enterprise class MediaWiki a...
semantic::core - A look back into seven years of enterprise class MediaWiki a...
 
Efficient Data Formats for Analytics with Parquet and Arrow
Efficient Data Formats for Analytics with Parquet and ArrowEfficient Data Formats for Analytics with Parquet and Arrow
Efficient Data Formats for Analytics with Parquet and Arrow
 
Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...
Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...
Luciano Resende - Scaling Big Data Interactive Workloads across Kubernetes Cl...
 
Inteligencia artificial, open source e IBM Call for Code
Inteligencia artificial, open source e IBM Call for CodeInteligencia artificial, open source e IBM Call for Code
Inteligencia artificial, open source e IBM Call for Code
 
S104872 spectrum nas-one-day-jburg-v1809e
S104872 spectrum nas-one-day-jburg-v1809eS104872 spectrum nas-one-day-jburg-v1809e
S104872 spectrum nas-one-day-jburg-v1809e
 
The forgotten route: Making Apache Camel work for you
The forgotten route: Making Apache Camel work for youThe forgotten route: Making Apache Camel work for you
The forgotten route: Making Apache Camel work for you
 
IWMW 1999: SMIL and the world smiles with you
IWMW 1999: SMIL and the world smiles with youIWMW 1999: SMIL and the world smiles with you
IWMW 1999: SMIL and the world smiles with you
 
Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...
Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...
Hadoop Data Lake vs classical Data Warehouse: How to utilize best of both wor...
 
Mule soft mar 2017 Parquet Arrow
Mule soft mar 2017 Parquet ArrowMule soft mar 2017 Parquet Arrow
Mule soft mar 2017 Parquet Arrow
 

More from KNIMESlides

Automating Inferences out of Financial Data
Automating Inferences out of Financial DataAutomating Inferences out of Financial Data
Automating Inferences out of Financial Data
KNIMESlides
 
Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020
Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020
Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020
KNIMESlides
 
Credit Card Fraud Detection Tutorial
Credit Card Fraud Detection TutorialCredit Card Fraud Detection Tutorial
Credit Card Fraud Detection Tutorial
KNIMESlides
 
Practicing Data Science: A Collection of Case Studies
Practicing Data Science: A Collection of Case StudiesPracticing Data Science: A Collection of Case Studies
Practicing Data Science: A Collection of Case Studies
KNIMESlides
 
KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019
KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019
KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019
KNIMESlides
 
Scoring Metrics for Classification Models
Scoring Metrics for Classification ModelsScoring Metrics for Classification Models
Scoring Metrics for Classification Models
KNIMESlides
 
From raw data to deployment
From raw data to deployment From raw data to deployment
From raw data to deployment
KNIMESlides
 
Big Data with KNIME is as easy as 1, 2, 3, ...4!
Big Data with KNIME is as easy as 1, 2, 3, ...4!Big Data with KNIME is as easy as 1, 2, 3, ...4!
Big Data with KNIME is as easy as 1, 2, 3, ...4!
KNIMESlides
 

More from KNIMESlides (8)

Automating Inferences out of Financial Data
Automating Inferences out of Financial DataAutomating Inferences out of Financial Data
Automating Inferences out of Financial Data
 
Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020
Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020
Credit Card Fraud Detection Tutorial - KNIME Meetup Berlin 2020
 
Credit Card Fraud Detection Tutorial
Credit Card Fraud Detection TutorialCredit Card Fraud Detection Tutorial
Credit Card Fraud Detection Tutorial
 
Practicing Data Science: A Collection of Case Studies
Practicing Data Science: A Collection of Case StudiesPracticing Data Science: A Collection of Case Studies
Practicing Data Science: A Collection of Case Studies
 
KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019
KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019
KNIME Data Science Learnathon: From Raw Data To Deployment - Dublin - June 2019
 
Scoring Metrics for Classification Models
Scoring Metrics for Classification ModelsScoring Metrics for Classification Models
Scoring Metrics for Classification Models
 
From raw data to deployment
From raw data to deployment From raw data to deployment
From raw data to deployment
 
Big Data with KNIME is as easy as 1, 2, 3, ...4!
Big Data with KNIME is as easy as 1, 2, 3, ...4!Big Data with KNIME is as easy as 1, 2, 3, ...4!
Big Data with KNIME is as easy as 1, 2, 3, ...4!
 

Recently uploaded

Prosigns: Transforming Business with Tailored Technology Solutions
Prosigns: Transforming Business with Tailored Technology SolutionsProsigns: Transforming Business with Tailored Technology Solutions
Prosigns: Transforming Business with Tailored Technology Solutions
Prosigns
 
How Recreation Management Software Can Streamline Your Operations.pptx
How Recreation Management Software Can Streamline Your Operations.pptxHow Recreation Management Software Can Streamline Your Operations.pptx
How Recreation Management Software Can Streamline Your Operations.pptx
wottaspaceseo
 
May Marketo Masterclass, London MUG May 22 2024.pdf
May Marketo Masterclass, London MUG May 22 2024.pdfMay Marketo Masterclass, London MUG May 22 2024.pdf
May Marketo Masterclass, London MUG May 22 2024.pdf
Adele Miller
 
OpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoam
OpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoamOpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoam
OpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoam
takuyayamamoto1800
 
2024 RoOUG Security model for the cloud.pptx
2024 RoOUG Security model for the cloud.pptx2024 RoOUG Security model for the cloud.pptx
2024 RoOUG Security model for the cloud.pptx
Georgi Kodinov
 
Utilocate provides Smarter, Better, Faster, Safer Locate Ticket Management
Utilocate provides Smarter, Better, Faster, Safer Locate Ticket ManagementUtilocate provides Smarter, Better, Faster, Safer Locate Ticket Management
Utilocate provides Smarter, Better, Faster, Safer Locate Ticket Management
Utilocate
 
Launch Your Streaming Platforms in Minutes
Launch Your Streaming Platforms in MinutesLaunch Your Streaming Platforms in Minutes
Launch Your Streaming Platforms in Minutes
Roshan Dwivedi
 
Providing Globus Services to Users of JASMIN for Environmental Data Analysis
Providing Globus Services to Users of JASMIN for Environmental Data AnalysisProviding Globus Services to Users of JASMIN for Environmental Data Analysis
Providing Globus Services to Users of JASMIN for Environmental Data Analysis
Globus
 
Webinar: Salesforce Document Management 2.0 - Smarter, Faster, Better
Webinar: Salesforce Document Management 2.0 - Smarter, Faster, BetterWebinar: Salesforce Document Management 2.0 - Smarter, Faster, Better
Webinar: Salesforce Document Management 2.0 - Smarter, Faster, Better
XfilesPro
 
Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...
Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...
Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...
Globus
 
Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...
Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...
Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...
Globus
 
Essentials of Automations: The Art of Triggers and Actions in FME
Essentials of Automations: The Art of Triggers and Actions in FMEEssentials of Automations: The Art of Triggers and Actions in FME
Essentials of Automations: The Art of Triggers and Actions in FME
Safe Software
 
Top 7 Unique WhatsApp API Benefits | Saudi Arabia
Top 7 Unique WhatsApp API Benefits | Saudi ArabiaTop 7 Unique WhatsApp API Benefits | Saudi Arabia
Top 7 Unique WhatsApp API Benefits | Saudi Arabia
Yara Milbes
 
Understanding Globus Data Transfers with NetSage
Understanding Globus Data Transfers with NetSageUnderstanding Globus Data Transfers with NetSage
Understanding Globus Data Transfers with NetSage
Globus
 
Globus Compute wth IRI Workflows - GlobusWorld 2024
Globus Compute wth IRI Workflows - GlobusWorld 2024Globus Compute wth IRI Workflows - GlobusWorld 2024
Globus Compute wth IRI Workflows - GlobusWorld 2024
Globus
 
Orion Context Broker introduction 20240604
Orion Context Broker introduction 20240604Orion Context Broker introduction 20240604
Orion Context Broker introduction 20240604
Fermin Galan
 
Quarkus Hidden and Forbidden Extensions
Quarkus Hidden and Forbidden ExtensionsQuarkus Hidden and Forbidden Extensions
Quarkus Hidden and Forbidden Extensions
Max Andersen
 
How to Position Your Globus Data Portal for Success Ten Good Practices
How to Position Your Globus Data Portal for Success Ten Good PracticesHow to Position Your Globus Data Portal for Success Ten Good Practices
How to Position Your Globus Data Portal for Success Ten Good Practices
Globus
 
Beyond Event Sourcing - Embracing CRUD for Wix Platform - Java.IL
Beyond Event Sourcing - Embracing CRUD for Wix Platform - Java.ILBeyond Event Sourcing - Embracing CRUD for Wix Platform - Java.IL
Beyond Event Sourcing - Embracing CRUD for Wix Platform - Java.IL
Natan Silnitsky
 
Globus Compute Introduction - GlobusWorld 2024
Globus Compute Introduction - GlobusWorld 2024Globus Compute Introduction - GlobusWorld 2024
Globus Compute Introduction - GlobusWorld 2024
Globus
 

Recently uploaded (20)

Prosigns: Transforming Business with Tailored Technology Solutions
Prosigns: Transforming Business with Tailored Technology SolutionsProsigns: Transforming Business with Tailored Technology Solutions
Prosigns: Transforming Business with Tailored Technology Solutions
 
How Recreation Management Software Can Streamline Your Operations.pptx
How Recreation Management Software Can Streamline Your Operations.pptxHow Recreation Management Software Can Streamline Your Operations.pptx
How Recreation Management Software Can Streamline Your Operations.pptx
 
May Marketo Masterclass, London MUG May 22 2024.pdf
May Marketo Masterclass, London MUG May 22 2024.pdfMay Marketo Masterclass, London MUG May 22 2024.pdf
May Marketo Masterclass, London MUG May 22 2024.pdf
 
OpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoam
OpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoamOpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoam
OpenFOAM solver for Helmholtz equation, helmholtzFoam / helmholtzBubbleFoam
 
2024 RoOUG Security model for the cloud.pptx
2024 RoOUG Security model for the cloud.pptx2024 RoOUG Security model for the cloud.pptx
2024 RoOUG Security model for the cloud.pptx
 
Utilocate provides Smarter, Better, Faster, Safer Locate Ticket Management
Utilocate provides Smarter, Better, Faster, Safer Locate Ticket ManagementUtilocate provides Smarter, Better, Faster, Safer Locate Ticket Management
Utilocate provides Smarter, Better, Faster, Safer Locate Ticket Management
 
Launch Your Streaming Platforms in Minutes
Launch Your Streaming Platforms in MinutesLaunch Your Streaming Platforms in Minutes
Launch Your Streaming Platforms in Minutes
 
Providing Globus Services to Users of JASMIN for Environmental Data Analysis
Providing Globus Services to Users of JASMIN for Environmental Data AnalysisProviding Globus Services to Users of JASMIN for Environmental Data Analysis
Providing Globus Services to Users of JASMIN for Environmental Data Analysis
 
Webinar: Salesforce Document Management 2.0 - Smarter, Faster, Better
Webinar: Salesforce Document Management 2.0 - Smarter, Faster, BetterWebinar: Salesforce Document Management 2.0 - Smarter, Faster, Better
Webinar: Salesforce Document Management 2.0 - Smarter, Faster, Better
 
Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...
Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...
Innovating Inference - Remote Triggering of Large Language Models on HPC Clus...
 
Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...
Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...
Exploring Innovations in Data Repository Solutions - Insights from the U.S. G...
 
Essentials of Automations: The Art of Triggers and Actions in FME
Essentials of Automations: The Art of Triggers and Actions in FMEEssentials of Automations: The Art of Triggers and Actions in FME
Essentials of Automations: The Art of Triggers and Actions in FME
 
Top 7 Unique WhatsApp API Benefits | Saudi Arabia
Top 7 Unique WhatsApp API Benefits | Saudi ArabiaTop 7 Unique WhatsApp API Benefits | Saudi Arabia
Top 7 Unique WhatsApp API Benefits | Saudi Arabia
 
Understanding Globus Data Transfers with NetSage
Understanding Globus Data Transfers with NetSageUnderstanding Globus Data Transfers with NetSage
Understanding Globus Data Transfers with NetSage
 
Globus Compute wth IRI Workflows - GlobusWorld 2024
Globus Compute wth IRI Workflows - GlobusWorld 2024Globus Compute wth IRI Workflows - GlobusWorld 2024
Globus Compute wth IRI Workflows - GlobusWorld 2024
 
Orion Context Broker introduction 20240604
Orion Context Broker introduction 20240604Orion Context Broker introduction 20240604
Orion Context Broker introduction 20240604
 
Quarkus Hidden and Forbidden Extensions
Quarkus Hidden and Forbidden ExtensionsQuarkus Hidden and Forbidden Extensions
Quarkus Hidden and Forbidden Extensions
 
How to Position Your Globus Data Portal for Success Ten Good Practices
How to Position Your Globus Data Portal for Success Ten Good PracticesHow to Position Your Globus Data Portal for Success Ten Good Practices
How to Position Your Globus Data Portal for Success Ten Good Practices
 
Beyond Event Sourcing - Embracing CRUD for Wix Platform - Java.IL
Beyond Event Sourcing - Embracing CRUD for Wix Platform - Java.ILBeyond Event Sourcing - Embracing CRUD for Wix Platform - Java.IL
Beyond Event Sourcing - Embracing CRUD for Wix Platform - Java.IL
 
Globus Compute Introduction - GlobusWorld 2024
Globus Compute Introduction - GlobusWorld 2024Globus Compute Introduction - GlobusWorld 2024
Globus Compute Introduction - GlobusWorld 2024
 

Chemistry Data Basics with KNIME Analytics Platform

  • 1. © 2018 KNIME AG. All Rights Reserved. Chemistry Data Basics with KNIME Analytics Platform
  • 2. © 2018 KNIME AG. All Rights Reserved. 2 Chemistry basics • Chemistry formats • Standardization • Saving files
  • 3. © 2018 KNIME AG. All Rights Reserved. 3 Overview of types in KNIME • Basic KNIME types • string, integer, double • KNIME core chemistry types: • smiles, sdf, mol, mol2 • Structures in these formats can be rendered in KNIME tables
  • 4. © 2018 KNIME AG. All Rights Reserved. 4 New Node: File Reader Workhorse of KNIME Source nodes • Reads text based files • Many advanced features allow it to read most ‘weird’ files • Short lines, inline comments, headers, and special encoding • Distinguishes smiles and smarts formats 4 YouTube KNIME TV Channel video: https://youtu.be/flaHQw-Qhlg
  • 5. © 2018 KNIME AG. All Rights Reserved. 5 Using knime:// URLs in file dialogs Convenient and portable approach to reference files in workflows.
  • 6. © 2018 KNIME AG. All Rights Reserved. 6 Nodes for reading and writing files Reader and writers provided for: - sdf, smiles, mol, mol2
  • 7. © 2018 KNIME AG. All Rights Reserved. 7 A bit more about reading SD files
  • 8. © 2018 KNIME AG. All Rights Reserved. 8 Sketching chemical structures – use Marvin MarvinSketch • Provided by Chemaxon/Infocom • Sketch structures in the configuration dialog • Execute node to inject structures into workflow
  • 9. © 2018 KNIME AG. All Rights Reserved. 9 Nodes for type manipulation 9 9 • Molecule Type Cast • Casts any string as a chemical type (i.e. It tells KNIME “This is a smiles string”) • Useful when reading data form a csv file or database. • Marvin MolConverter • Provided by Chemaxon/Infocom • Translates seamlessly between types (smiles ó sdf ó mrv)
  • 10. © 2018 KNIME AG. All Rights Reserved. 10 Standardization • Generate canonical SMILES
  • 11. © 2018 KNIME AG. All Rights Reserved. 11 Saving files with writer nodes Reader and writers provided for: - sdf, smiles, mol, mol2
  • 12. © 2018 KNIME AG. All Rights Reserved. 12 Additional Resources 12 KNIME pages (https://www.knime.com) • SOLUTIONS for example workflows • RESOURCES/LEARNING HUB https://www.knime.com/learning-hub • RESOURCES/NODE GUIDE https://www.knime.com/nodeguide • Book WILL THEY BLEND https://www.knime.com/knimepress/will-they-blend KNIME Tech pages • FORUM for questions and answers https://forum.knime.com • DOCUMENTATION for docs, FAQ, changelogs, ... • COMMUNITY CONTRIBUTIONS for dev instructions and third party nodes KNIME TV on YouTube https://www.youtube.com/user/KNIMETV
  • 13. 13© 2018 KNIME AG. All Rights Reserved. The KNIME® trademark and logo and OPEN FOR INNOVATION® trademark are used by KNIME.com AG under license from KNIME GmbH, and are registered in the United States. KNIME® is also registered in Germany.