SlideShare a Scribd company logo
JChem for Excel



Tamas Peltz, Ferenc Csizmadia



                                Solutions for Cheminformatics
Introduction

• Microsoft Excel integrated solution for Marvin and JChem
  functionality
• Use Excel’s powerful features: Functions, Sorting, Filtering,
  Charts…
• Implemented in C# .NET, and Visual Studio
   • Proof that ChemAxon APIs can be used in a Java-less .NET
     environment

• Easy to install and deploy
• UNDER DEVELOPMENT
Features

• Import from Databases using custom filters
• Import from, and export to files.
• Searching and R-Group Decomposition
• Adding, editing structures
• Chemical functions among Excel functions
Import from Database – Manage Connections
• JChem Cartridge
  Databases
  – Structure search runs
    on the server
• JChem Base
  Databases
  – Structure search runs
    locally
  – Databases supported
     • Oracle
     • Coming: MSSQL,
      Access, MySQL, ...
• Connection settings
  are saved
Import from Database - Query




• Common interface for client-side or server-side structure searching

• Easy to use control for specifying search options

• Chemical Terms filter expressions for queries

• Optional substructure hit coloring and alignment

• Additional SQL filters
Structure file import and export

• Most file formats supported
  by Marvin could be
  exported and imported

   – MRV,SDF,RDF,SMILES
     , IUPAC name,…

• Wizards guide you through
  the import and export
  processes
Import - Results




SDF import results
                     Database import results
                     with hit coloring
R-group Decomposition




• Run Decomposition on
  – JChem Database
  – Files
  – Excel Worksheet
Chemical Excel Functions
• Chemical Terms functions and Marvin calculations are
  implemented as Excel functions:
   • Composition, Mass, MolFormula

   • AtomCount, BondCount,

   ChiralCenterCount,RingCount…
   • logP,logD, pKa, PSA,

   H-bond donor/acceptors
   • Bioavailability, GhoseFilter,LeadLikeness,Lipinski rule of 5…

   • SubstructureMatch, Dissimilarity

   • IUPAC Name

   • StructureImage(draws an image of a structure)
Chemical Excel Functions

• Values are calculated from:
   • SMILES, SMARTS, IUPAC Name strings
   • Structure cells – structures resulting from imports,
     edit, or other functions
   • Marvin OLE Object (future)
• Function results are automatically updated when
  structures edited or added
Chemical Excel functions – Demo




            Property calculations for
              Caffeine
Chemical Excel functions – Demo 2

                               MolFormula,
                               Composition, IUPAC
                               Name calculated from
                               CD_STRUCTURE




          logD vs. pH calculated and displayed
            in a chart from a SMILES input
Reactor Excel Functions
• JCReactGetProductImage(<GenericReaction>, <Reagent1>,
  <Reagent2>)
   •   React the reagents based on the generic reaction, and put the image of the
       product in the cell

• JCReactGetReactionImage(<GenericReaction>, <Reagent1>,
  <Reagent2>)
   •   React the reagents based on the generic reaction, and put the image of the
       concrete reaction in the cell

• JCReactGetProduct (<GenericReaction>, <Reagent1>,
  <Reagent2>, <Format>)
   •   React the reagents based on the generic reaction, and put the string
       representation of the product in the cell(SMILES, IUPAC name)

• JCReactGetReaction (<GenericReaction>, <Reagent1>,
  <Reagent2>, <Format>)
   •   React the reagents based on the generic reaction, and put the string
       representation of the product in the cell(SMILES , IUPAC name)
Reactor Excel Functions - Demo




=JCReactGetProductImage(<GenericReaction in A1>,
  <Reagents in A column>, <Reagents in Row1>)
Deployment

• MSI Installer
   • No configuration needed
   • ~10MB File with JChem and Marvin API included
   • Automatic deployment and updates through
     Active Directory
• ClickOnce (Planned Feature)
   • Update from Excel at startup or when needed
Find out more

• Product descriptions & links
    www.chemaxon.com/products.html

• Forum
    www.chemaxon.com/forum

• Presentations and posters
    www.chemaxon.com/conf

• Download
  www.chemaxon.com/download.html

More Related Content

What's hot

PARENTERAL PRODUCTS
PARENTERAL PRODUCTSPARENTERAL PRODUCTS
PARENTERAL PRODUCTS
DRxKartikiBhandari
 
Preformulation studies for bulk characterization
Preformulation studies for bulk characterizationPreformulation studies for bulk characterization
Preformulation studies for bulk characterization
mangu3107
 
Unit4 biotechnology
Unit4 biotechnologyUnit4 biotechnology
Unit4 biotechnology
martamosquera
 
Stability study slideshare
Stability study slideshareStability study slideshare
Stability study slideshare
AsgharullahKhan
 
Organization and personnel
Organization and personnelOrganization and personnel
Organization and personnel
Ambili Mv
 
"Physiological Barriers" by Debanjan Chatterjee & Abhishek Roy
"Physiological Barriers" by  Debanjan Chatterjee & Abhishek Roy "Physiological Barriers" by  Debanjan Chatterjee & Abhishek Roy
"Physiological Barriers" by Debanjan Chatterjee & Abhishek Roy
Debanjan Chatterjee
 
one compartment model ppt
one compartment model pptone compartment model ppt
one compartment model ppt
Sheetal Jha
 
PREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptx
PREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptxPREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptx
PREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptx
Genesis Institute of Pharmacy, Radhanagari.
 
Lyophilized product production and facilities for parenterals
Lyophilized product production and facilities for parenteralsLyophilized product production and facilities for parenterals
Lyophilized product production and facilities for parenterals
Dheeraj Saini
 
Amorphous solid dispersion
Amorphous solid dispersionAmorphous solid dispersion
Amorphous solid dispersion
Suchandra03
 
Analytical Development of Biosimilar Mabs: From Vision to Reality
Analytical Development of Biosimilar Mabs: From Vision to Reality  Analytical Development of Biosimilar Mabs: From Vision to Reality
Analytical Development of Biosimilar Mabs: From Vision to Reality
SGS
 
HYBRIDOMA TECHNOLOGY
HYBRIDOMA TECHNOLOGYHYBRIDOMA TECHNOLOGY
HYBRIDOMA TECHNOLOGY
Aswinisasidharan
 
Non compartment model
Non compartment modelNon compartment model
Non compartment model
VandanaGupta127
 
bioavailability & bioequivalence
bioavailability & bioequivalence bioavailability & bioequivalence
bioavailability & bioequivalence
BINDIYA PATEL
 
QbD @ Continous Improvment
QbD @ Continous ImprovmentQbD @ Continous Improvment
QbD @ Continous Improvment
Santanu Roy
 
2003 medicinal chemistry laboratory manual 1
2003   medicinal chemistry laboratory manual 12003   medicinal chemistry laboratory manual 1
2003 medicinal chemistry laboratory manual 1
University of Zambia, School of Pharmacy, Lusaka, Zambia
 
Acetate-Malonate Pathway
Acetate-Malonate PathwayAcetate-Malonate Pathway
Acetate-Malonate Pathway
Keval Raval
 
HDT Practical Exp. 7
HDT Practical Exp. 7HDT Practical Exp. 7
Assay demonstrations chloroquine
Assay demonstrations chloroquineAssay demonstrations chloroquine
Assay demonstrations chloroquine
Prof. Aejaz Ahmed Boraji
 
Bioavailability and bioequivalence – problems and pitfalls
Bioavailability and bioequivalence – problems and pitfallsBioavailability and bioequivalence – problems and pitfalls
Bioavailability and bioequivalence – problems and pitfalls
inemet
 

What's hot (20)

PARENTERAL PRODUCTS
PARENTERAL PRODUCTSPARENTERAL PRODUCTS
PARENTERAL PRODUCTS
 
Preformulation studies for bulk characterization
Preformulation studies for bulk characterizationPreformulation studies for bulk characterization
Preformulation studies for bulk characterization
 
Unit4 biotechnology
Unit4 biotechnologyUnit4 biotechnology
Unit4 biotechnology
 
Stability study slideshare
Stability study slideshareStability study slideshare
Stability study slideshare
 
Organization and personnel
Organization and personnelOrganization and personnel
Organization and personnel
 
"Physiological Barriers" by Debanjan Chatterjee & Abhishek Roy
"Physiological Barriers" by  Debanjan Chatterjee & Abhishek Roy "Physiological Barriers" by  Debanjan Chatterjee & Abhishek Roy
"Physiological Barriers" by Debanjan Chatterjee & Abhishek Roy
 
one compartment model ppt
one compartment model pptone compartment model ppt
one compartment model ppt
 
PREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptx
PREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptxPREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptx
PREPARATION AND STANDARDIZATION OF AYURVEDIC FORMULATIONS.pptx
 
Lyophilized product production and facilities for parenterals
Lyophilized product production and facilities for parenteralsLyophilized product production and facilities for parenterals
Lyophilized product production and facilities for parenterals
 
Amorphous solid dispersion
Amorphous solid dispersionAmorphous solid dispersion
Amorphous solid dispersion
 
Analytical Development of Biosimilar Mabs: From Vision to Reality
Analytical Development of Biosimilar Mabs: From Vision to Reality  Analytical Development of Biosimilar Mabs: From Vision to Reality
Analytical Development of Biosimilar Mabs: From Vision to Reality
 
HYBRIDOMA TECHNOLOGY
HYBRIDOMA TECHNOLOGYHYBRIDOMA TECHNOLOGY
HYBRIDOMA TECHNOLOGY
 
Non compartment model
Non compartment modelNon compartment model
Non compartment model
 
bioavailability & bioequivalence
bioavailability & bioequivalence bioavailability & bioequivalence
bioavailability & bioequivalence
 
QbD @ Continous Improvment
QbD @ Continous ImprovmentQbD @ Continous Improvment
QbD @ Continous Improvment
 
2003 medicinal chemistry laboratory manual 1
2003   medicinal chemistry laboratory manual 12003   medicinal chemistry laboratory manual 1
2003 medicinal chemistry laboratory manual 1
 
Acetate-Malonate Pathway
Acetate-Malonate PathwayAcetate-Malonate Pathway
Acetate-Malonate Pathway
 
HDT Practical Exp. 7
HDT Practical Exp. 7HDT Practical Exp. 7
HDT Practical Exp. 7
 
Assay demonstrations chloroquine
Assay demonstrations chloroquineAssay demonstrations chloroquine
Assay demonstrations chloroquine
 
Bioavailability and bioequivalence – problems and pitfalls
Bioavailability and bioequivalence – problems and pitfallsBioavailability and bioequivalence – problems and pitfalls
Bioavailability and bioequivalence – problems and pitfalls
 

Viewers also liked

Object Studio 8.2: News Update
Object Studio 8.2: News UpdateObject Studio 8.2: News Update
Object Studio 8.2: News Update
ESUG
 
Commercial Series in O&G 2015 V2
Commercial Series in O&G 2015 V2Commercial Series in O&G 2015 V2
Commercial Series in O&G 2015 V2
Andrea Fernandes
 
Οδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑ
Οδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑΟδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑ
Οδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑ
exagoges
 
Report ms
Report msReport ms
Report ms
Sukhwinder Kumar
 
Email sample
Email sampleEmail sample
Email sample
ambrishavm
 
Clas13enero
Clas13eneroClas13enero
Clas13enero
Secundino Duran
 

Viewers also liked (6)

Object Studio 8.2: News Update
Object Studio 8.2: News UpdateObject Studio 8.2: News Update
Object Studio 8.2: News Update
 
Commercial Series in O&G 2015 V2
Commercial Series in O&G 2015 V2Commercial Series in O&G 2015 V2
Commercial Series in O&G 2015 V2
 
Οδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑ
Οδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑΟδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑ
Οδηγός για Νεοφυείς Επιχειρήσεις στη Νέα Υόρκη-ΗΠΑ
 
Report ms
Report msReport ms
Report ms
 
Email sample
Email sampleEmail sample
Email sample
 
Clas13enero
Clas13eneroClas13enero
Clas13enero
 

Similar to J Chem For Excel: US UGM 2008

Application Architecture Trends
Application Architecture TrendsApplication Architecture Trends
Application Architecture Trends
Srini Penchikala
 
Automated Performance Testing With J Meter And Maven
Automated  Performance  Testing With  J Meter And  MavenAutomated  Performance  Testing With  J Meter And  Maven
Automated Performance Testing With J Meter And Maven
PerconaPerformance
 
Os Haase
Os HaaseOs Haase
Os Haase
oscon2007
 
Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2
Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2
Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2
Vladimir Bacvanski, PhD
 
Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...
Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...
Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...
Atlassian
 
Galaxy
GalaxyGalaxy
Galaxy
bosc
 
Ruby on Rails 101 - Presentation Slides for a Five Day Introductory Course
Ruby on Rails 101 - Presentation Slides for a Five Day Introductory CourseRuby on Rails 101 - Presentation Slides for a Five Day Introductory Course
Ruby on Rails 101 - Presentation Slides for a Five Day Introductory Course
peter_marklund
 
Pipelining Chem Axon: US UGM 2008
Pipelining Chem Axon: US UGM 2008Pipelining Chem Axon: US UGM 2008
Pipelining Chem Axon: US UGM 2008
ChemAxon
 
Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)
Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)
Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)
Benoit Combemale
 
PHX Session #1: Development Best Practices And How Microsoft Helps
PHX Session #1: Development  Best  Practices And  How  Microsoft  HelpsPHX Session #1: Development  Best  Practices And  How  Microsoft  Helps
PHX Session #1: Development Best Practices And How Microsoft Helps
Steve Lange
 
Apache Con Us2007 Apachei Batis
Apache Con Us2007 Apachei BatisApache Con Us2007 Apachei Batis
Apache Con Us2007 Apachei Batis
day
 
Extracting Plugins And Gems From Rails Apps
Extracting Plugins And Gems From Rails AppsExtracting Plugins And Gems From Rails Apps
Extracting Plugins And Gems From Rails Apps
Josh Nichols
 
SQL Server 2008 New Features
SQL Server 2008 New FeaturesSQL Server 2008 New Features
SQL Server 2008 New Features
Dan English
 
Simulink Stateflow workshop
 Simulink Stateflow workshop Simulink Stateflow workshop
Simulink Stateflow workshop
MATLABISRAEL
 
ABAP Test Cockpit in action with Doctor ZedGe and abap2xlsx
ABAP Test Cockpit in action with Doctor ZedGe and abap2xlsxABAP Test Cockpit in action with Doctor ZedGe and abap2xlsx
ABAP Test Cockpit in action with Doctor ZedGe and abap2xlsx
Ivan Femia
 
Simulation lab
Simulation labSimulation lab
Simulation lab
Ezhilarasi Nagarajan
 
Using Continuous Etl With Real Time Queries To Eliminate My Sql Bottlenecks
Using Continuous Etl With Real Time Queries To Eliminate My Sql BottlenecksUsing Continuous Etl With Real Time Queries To Eliminate My Sql Bottlenecks
Using Continuous Etl With Real Time Queries To Eliminate My Sql Bottlenecks
MySQLConference
 
How to avoid hanging yourself with Rails
How to avoid hanging yourself with RailsHow to avoid hanging yourself with Rails
How to avoid hanging yourself with Rails
Rowan Hick
 
Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009
Srini Penchikala
 
Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009
guest2b8cd
 

Similar to J Chem For Excel: US UGM 2008 (20)

Application Architecture Trends
Application Architecture TrendsApplication Architecture Trends
Application Architecture Trends
 
Automated Performance Testing With J Meter And Maven
Automated  Performance  Testing With  J Meter And  MavenAutomated  Performance  Testing With  J Meter And  Maven
Automated Performance Testing With J Meter And Maven
 
Os Haase
Os HaaseOs Haase
Os Haase
 
Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2
Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2
Revolutionizing the Data Abstraction Layer with IBM Optim pureQuery and DB2
 
Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...
Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...
Peer Code Review: In a Nutshell and The Tantric Team: Getting Your Automated ...
 
Galaxy
GalaxyGalaxy
Galaxy
 
Ruby on Rails 101 - Presentation Slides for a Five Day Introductory Course
Ruby on Rails 101 - Presentation Slides for a Five Day Introductory CourseRuby on Rails 101 - Presentation Slides for a Five Day Introductory Course
Ruby on Rails 101 - Presentation Slides for a Five Day Introductory Course
 
Pipelining Chem Axon: US UGM 2008
Pipelining Chem Axon: US UGM 2008Pipelining Chem Axon: US UGM 2008
Pipelining Chem Axon: US UGM 2008
 
Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)
Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)
Efficient and Advanced Omniscient Debugging for xDSMLs (SLE 2015)
 
PHX Session #1: Development Best Practices And How Microsoft Helps
PHX Session #1: Development  Best  Practices And  How  Microsoft  HelpsPHX Session #1: Development  Best  Practices And  How  Microsoft  Helps
PHX Session #1: Development Best Practices And How Microsoft Helps
 
Apache Con Us2007 Apachei Batis
Apache Con Us2007 Apachei BatisApache Con Us2007 Apachei Batis
Apache Con Us2007 Apachei Batis
 
Extracting Plugins And Gems From Rails Apps
Extracting Plugins And Gems From Rails AppsExtracting Plugins And Gems From Rails Apps
Extracting Plugins And Gems From Rails Apps
 
SQL Server 2008 New Features
SQL Server 2008 New FeaturesSQL Server 2008 New Features
SQL Server 2008 New Features
 
Simulink Stateflow workshop
 Simulink Stateflow workshop Simulink Stateflow workshop
Simulink Stateflow workshop
 
ABAP Test Cockpit in action with Doctor ZedGe and abap2xlsx
ABAP Test Cockpit in action with Doctor ZedGe and abap2xlsxABAP Test Cockpit in action with Doctor ZedGe and abap2xlsx
ABAP Test Cockpit in action with Doctor ZedGe and abap2xlsx
 
Simulation lab
Simulation labSimulation lab
Simulation lab
 
Using Continuous Etl With Real Time Queries To Eliminate My Sql Bottlenecks
Using Continuous Etl With Real Time Queries To Eliminate My Sql BottlenecksUsing Continuous Etl With Real Time Queries To Eliminate My Sql Bottlenecks
Using Continuous Etl With Real Time Queries To Eliminate My Sql Bottlenecks
 
How to avoid hanging yourself with Rails
How to avoid hanging yourself with RailsHow to avoid hanging yourself with Rails
How to avoid hanging yourself with Rails
 
Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009
 
Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009Architecture Enforcement Aspects Itarc2009
Architecture Enforcement Aspects Itarc2009
 

More from ChemAxon

Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?
Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?
Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?
ChemAxon
 
Chemaxon EU UGM 2022 | Translating data to predictive models
Chemaxon EU UGM 2022 | Translating data to predictive modelsChemaxon EU UGM 2022 | Translating data to predictive models
Chemaxon EU UGM 2022 | Translating data to predictive models
ChemAxon
 
Translating data to predictive models
Translating data to predictive modelsTranslating data to predictive models
Translating data to predictive models
ChemAxon
 
Efficient biomolecular structural data handling and analysis - Webinar with D...
Efficient biomolecular structural data handling and analysis - Webinar with D...Efficient biomolecular structural data handling and analysis - Webinar with D...
Efficient biomolecular structural data handling and analysis - Webinar with D...
ChemAxon
 
Biomolecule structural data management
Biomolecule structural data managementBiomolecule structural data management
Biomolecule structural data management
ChemAxon
 
Cheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first release
Cheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first releaseCheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first release
Cheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first release
ChemAxon
 
Enhanced stereochemistry representation
Enhanced stereochemistry representation Enhanced stereochemistry representation
Enhanced stereochemistry representation
ChemAxon
 
Intellectual property (IP) intelligence solutions designed for the way resear...
Intellectual property (IP) intelligence solutions designed for the way resear...Intellectual property (IP) intelligence solutions designed for the way resear...
Intellectual property (IP) intelligence solutions designed for the way resear...
ChemAxon
 
GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...
GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...
GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...
ChemAxon
 
Patent Data for Artificial Intelligence based Drug Discovery
Patent Data for Artificial Intelligence based Drug DiscoveryPatent Data for Artificial Intelligence based Drug Discovery
Patent Data for Artificial Intelligence based Drug Discovery
ChemAxon
 
Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...
Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...
Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...
ChemAxon
 
Research data management on the cloud
Research data management on the cloudResearch data management on the cloud
Research data management on the cloud
ChemAxon
 
Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound RegistrationCheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
ChemAxon
 
Cheminfo Stories APAC 2020 - JChem Engines introduction
Cheminfo Stories APAC 2020 - JChem Engines introduction Cheminfo Stories APAC 2020 - JChem Engines introduction
Cheminfo Stories APAC 2020 - JChem Engines introduction
ChemAxon
 
Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...
Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...
Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...
ChemAxon
 
Cheminfo Stories APAC 2020 -- Markush technology
Cheminfo Stories APAC 2020 -- Markush technology Cheminfo Stories APAC 2020 -- Markush technology
Cheminfo Stories APAC 2020 -- Markush technology
ChemAxon
 
JChem Microservices
JChem MicroservicesJChem Microservices
JChem Microservices
ChemAxon
 
Migration from joc to jpc or choral
Migration from joc to jpc or choralMigration from joc to jpc or choral
Migration from joc to jpc or choral
ChemAxon
 
ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5
ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5
ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5
ChemAxon
 
Chemicalize Pro - Cheminfo Stories 2020 Day 5
Chemicalize Pro - Cheminfo Stories 2020 Day 5Chemicalize Pro - Cheminfo Stories 2020 Day 5
Chemicalize Pro - Cheminfo Stories 2020 Day 5
ChemAxon
 

More from ChemAxon (20)

Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?
Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?
Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?
 
Chemaxon EU UGM 2022 | Translating data to predictive models
Chemaxon EU UGM 2022 | Translating data to predictive modelsChemaxon EU UGM 2022 | Translating data to predictive models
Chemaxon EU UGM 2022 | Translating data to predictive models
 
Translating data to predictive models
Translating data to predictive modelsTranslating data to predictive models
Translating data to predictive models
 
Efficient biomolecular structural data handling and analysis - Webinar with D...
Efficient biomolecular structural data handling and analysis - Webinar with D...Efficient biomolecular structural data handling and analysis - Webinar with D...
Efficient biomolecular structural data handling and analysis - Webinar with D...
 
Biomolecule structural data management
Biomolecule structural data managementBiomolecule structural data management
Biomolecule structural data management
 
Cheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first release
Cheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first releaseCheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first release
Cheminfo Stories 2021 | Virtual UGM | Marvin Pro: The first release
 
Enhanced stereochemistry representation
Enhanced stereochemistry representation Enhanced stereochemistry representation
Enhanced stereochemistry representation
 
Intellectual property (IP) intelligence solutions designed for the way resear...
Intellectual property (IP) intelligence solutions designed for the way resear...Intellectual property (IP) intelligence solutions designed for the way resear...
Intellectual property (IP) intelligence solutions designed for the way resear...
 
GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...
GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...
GPS for Chemical Space - Digital Assistants to Support Molecule Design - Chem...
 
Patent Data for Artificial Intelligence based Drug Discovery
Patent Data for Artificial Intelligence based Drug DiscoveryPatent Data for Artificial Intelligence based Drug Discovery
Patent Data for Artificial Intelligence based Drug Discovery
 
Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...
Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...
Cheminfo Stories APAC 2020 - Chemical Descriptors & Standardizers for Machine...
 
Research data management on the cloud
Research data management on the cloudResearch data management on the cloud
Research data management on the cloud
 
Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound RegistrationCheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
Cheminfo Stories APAC 2020 - Introducing Design Hub & Compound Registration
 
Cheminfo Stories APAC 2020 - JChem Engines introduction
Cheminfo Stories APAC 2020 - JChem Engines introduction Cheminfo Stories APAC 2020 - JChem Engines introduction
Cheminfo Stories APAC 2020 - JChem Engines introduction
 
Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...
Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...
Cheminfo Stories APAC 2020 - Database management on desktop with JChem for Of...
 
Cheminfo Stories APAC 2020 -- Markush technology
Cheminfo Stories APAC 2020 -- Markush technology Cheminfo Stories APAC 2020 -- Markush technology
Cheminfo Stories APAC 2020 -- Markush technology
 
JChem Microservices
JChem MicroservicesJChem Microservices
JChem Microservices
 
Migration from joc to jpc or choral
Migration from joc to jpc or choralMigration from joc to jpc or choral
Migration from joc to jpc or choral
 
ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5
ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5
ChemAxon's Compliance Checker - Cheminfo Stories 2020 Day 5
 
Chemicalize Pro - Cheminfo Stories 2020 Day 5
Chemicalize Pro - Cheminfo Stories 2020 Day 5Chemicalize Pro - Cheminfo Stories 2020 Day 5
Chemicalize Pro - Cheminfo Stories 2020 Day 5
 

Recently uploaded

9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...
9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...
9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...
saastr
 
Fueling AI with Great Data with Airbyte Webinar
Fueling AI with Great Data with Airbyte WebinarFueling AI with Great Data with Airbyte Webinar
Fueling AI with Great Data with Airbyte Webinar
Zilliz
 
Choosing The Best AWS Service For Your Website + API.pptx
Choosing The Best AWS Service For Your Website + API.pptxChoosing The Best AWS Service For Your Website + API.pptx
Choosing The Best AWS Service For Your Website + API.pptx
Brandon Minnick, MBA
 
Essentials of Automations: Exploring Attributes & Automation Parameters
Essentials of Automations: Exploring Attributes & Automation ParametersEssentials of Automations: Exploring Attributes & Automation Parameters
Essentials of Automations: Exploring Attributes & Automation Parameters
Safe Software
 
zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...
zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...
zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...
Alex Pruden
 
“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...
“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...
“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...
Edge AI and Vision Alliance
 
Dandelion Hashtable: beyond billion requests per second on a commodity server
Dandelion Hashtable: beyond billion requests per second on a commodity serverDandelion Hashtable: beyond billion requests per second on a commodity server
Dandelion Hashtable: beyond billion requests per second on a commodity server
Antonios Katsarakis
 
Taking AI to the Next Level in Manufacturing.pdf
Taking AI to the Next Level in Manufacturing.pdfTaking AI to the Next Level in Manufacturing.pdf
Taking AI to the Next Level in Manufacturing.pdf
ssuserfac0301
 
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAU
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAUHCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAU
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAU
panagenda
 
Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...
Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...
Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...
Pitangent Analytics & Technology Solutions Pvt. Ltd
 
Monitoring and Managing Anomaly Detection on OpenShift.pdf
Monitoring and Managing Anomaly Detection on OpenShift.pdfMonitoring and Managing Anomaly Detection on OpenShift.pdf
Monitoring and Managing Anomaly Detection on OpenShift.pdf
Tosin Akinosho
 
Astute Business Solutions | Oracle Cloud Partner |
Astute Business Solutions | Oracle Cloud Partner |Astute Business Solutions | Oracle Cloud Partner |
Astute Business Solutions | Oracle Cloud Partner |
AstuteBusiness
 
Skybuffer SAM4U tool for SAP license adoption
Skybuffer SAM4U tool for SAP license adoptionSkybuffer SAM4U tool for SAP license adoption
Skybuffer SAM4U tool for SAP license adoption
Tatiana Kojar
 
“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...
“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...
“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...
Edge AI and Vision Alliance
 
How to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdf
How to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdfHow to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdf
How to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdf
Chart Kalyan
 
Generating privacy-protected synthetic data using Secludy and Milvus
Generating privacy-protected synthetic data using Secludy and MilvusGenerating privacy-protected synthetic data using Secludy and Milvus
Generating privacy-protected synthetic data using Secludy and Milvus
Zilliz
 
Mutation Testing for Task-Oriented Chatbots
Mutation Testing for Task-Oriented ChatbotsMutation Testing for Task-Oriented Chatbots
Mutation Testing for Task-Oriented Chatbots
Pablo Gómez Abajo
 
5th LF Energy Power Grid Model Meet-up Slides
5th LF Energy Power Grid Model Meet-up Slides5th LF Energy Power Grid Model Meet-up Slides
5th LF Energy Power Grid Model Meet-up Slides
DanBrown980551
 
Programming Foundation Models with DSPy - Meetup Slides
Programming Foundation Models with DSPy - Meetup SlidesProgramming Foundation Models with DSPy - Meetup Slides
Programming Foundation Models with DSPy - Meetup Slides
Zilliz
 
Nordic Marketo Engage User Group_June 13_ 2024.pptx
Nordic Marketo Engage User Group_June 13_ 2024.pptxNordic Marketo Engage User Group_June 13_ 2024.pptx
Nordic Marketo Engage User Group_June 13_ 2024.pptx
MichaelKnudsen27
 

Recently uploaded (20)

9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...
9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...
9 CEO's who hit $100m ARR Share Their Top Growth Tactics Nathan Latka, Founde...
 
Fueling AI with Great Data with Airbyte Webinar
Fueling AI with Great Data with Airbyte WebinarFueling AI with Great Data with Airbyte Webinar
Fueling AI with Great Data with Airbyte Webinar
 
Choosing The Best AWS Service For Your Website + API.pptx
Choosing The Best AWS Service For Your Website + API.pptxChoosing The Best AWS Service For Your Website + API.pptx
Choosing The Best AWS Service For Your Website + API.pptx
 
Essentials of Automations: Exploring Attributes & Automation Parameters
Essentials of Automations: Exploring Attributes & Automation ParametersEssentials of Automations: Exploring Attributes & Automation Parameters
Essentials of Automations: Exploring Attributes & Automation Parameters
 
zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...
zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...
zkStudyClub - LatticeFold: A Lattice-based Folding Scheme and its Application...
 
“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...
“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...
“How Axelera AI Uses Digital Compute-in-memory to Deliver Fast and Energy-eff...
 
Dandelion Hashtable: beyond billion requests per second on a commodity server
Dandelion Hashtable: beyond billion requests per second on a commodity serverDandelion Hashtable: beyond billion requests per second on a commodity server
Dandelion Hashtable: beyond billion requests per second on a commodity server
 
Taking AI to the Next Level in Manufacturing.pdf
Taking AI to the Next Level in Manufacturing.pdfTaking AI to the Next Level in Manufacturing.pdf
Taking AI to the Next Level in Manufacturing.pdf
 
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAU
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAUHCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAU
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAU
 
Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...
Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...
Crafting Excellence: A Comprehensive Guide to iOS Mobile App Development Serv...
 
Monitoring and Managing Anomaly Detection on OpenShift.pdf
Monitoring and Managing Anomaly Detection on OpenShift.pdfMonitoring and Managing Anomaly Detection on OpenShift.pdf
Monitoring and Managing Anomaly Detection on OpenShift.pdf
 
Astute Business Solutions | Oracle Cloud Partner |
Astute Business Solutions | Oracle Cloud Partner |Astute Business Solutions | Oracle Cloud Partner |
Astute Business Solutions | Oracle Cloud Partner |
 
Skybuffer SAM4U tool for SAP license adoption
Skybuffer SAM4U tool for SAP license adoptionSkybuffer SAM4U tool for SAP license adoption
Skybuffer SAM4U tool for SAP license adoption
 
“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...
“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...
“Temporal Event Neural Networks: A More Efficient Alternative to the Transfor...
 
How to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdf
How to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdfHow to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdf
How to Interpret Trends in the Kalyan Rajdhani Mix Chart.pdf
 
Generating privacy-protected synthetic data using Secludy and Milvus
Generating privacy-protected synthetic data using Secludy and MilvusGenerating privacy-protected synthetic data using Secludy and Milvus
Generating privacy-protected synthetic data using Secludy and Milvus
 
Mutation Testing for Task-Oriented Chatbots
Mutation Testing for Task-Oriented ChatbotsMutation Testing for Task-Oriented Chatbots
Mutation Testing for Task-Oriented Chatbots
 
5th LF Energy Power Grid Model Meet-up Slides
5th LF Energy Power Grid Model Meet-up Slides5th LF Energy Power Grid Model Meet-up Slides
5th LF Energy Power Grid Model Meet-up Slides
 
Programming Foundation Models with DSPy - Meetup Slides
Programming Foundation Models with DSPy - Meetup SlidesProgramming Foundation Models with DSPy - Meetup Slides
Programming Foundation Models with DSPy - Meetup Slides
 
Nordic Marketo Engage User Group_June 13_ 2024.pptx
Nordic Marketo Engage User Group_June 13_ 2024.pptxNordic Marketo Engage User Group_June 13_ 2024.pptx
Nordic Marketo Engage User Group_June 13_ 2024.pptx
 

J Chem For Excel: US UGM 2008

  • 1. JChem for Excel Tamas Peltz, Ferenc Csizmadia Solutions for Cheminformatics
  • 2. Introduction • Microsoft Excel integrated solution for Marvin and JChem functionality • Use Excel’s powerful features: Functions, Sorting, Filtering, Charts… • Implemented in C# .NET, and Visual Studio • Proof that ChemAxon APIs can be used in a Java-less .NET environment • Easy to install and deploy • UNDER DEVELOPMENT
  • 3. Features • Import from Databases using custom filters • Import from, and export to files. • Searching and R-Group Decomposition • Adding, editing structures • Chemical functions among Excel functions
  • 4. Import from Database – Manage Connections • JChem Cartridge Databases – Structure search runs on the server • JChem Base Databases – Structure search runs locally – Databases supported • Oracle • Coming: MSSQL, Access, MySQL, ... • Connection settings are saved
  • 5. Import from Database - Query • Common interface for client-side or server-side structure searching • Easy to use control for specifying search options • Chemical Terms filter expressions for queries • Optional substructure hit coloring and alignment • Additional SQL filters
  • 6. Structure file import and export • Most file formats supported by Marvin could be exported and imported – MRV,SDF,RDF,SMILES , IUPAC name,… • Wizards guide you through the import and export processes
  • 7. Import - Results SDF import results Database import results with hit coloring
  • 8. R-group Decomposition • Run Decomposition on – JChem Database – Files – Excel Worksheet
  • 9. Chemical Excel Functions • Chemical Terms functions and Marvin calculations are implemented as Excel functions: • Composition, Mass, MolFormula • AtomCount, BondCount, ChiralCenterCount,RingCount… • logP,logD, pKa, PSA, H-bond donor/acceptors • Bioavailability, GhoseFilter,LeadLikeness,Lipinski rule of 5… • SubstructureMatch, Dissimilarity • IUPAC Name • StructureImage(draws an image of a structure)
  • 10. Chemical Excel Functions • Values are calculated from: • SMILES, SMARTS, IUPAC Name strings • Structure cells – structures resulting from imports, edit, or other functions • Marvin OLE Object (future) • Function results are automatically updated when structures edited or added
  • 11. Chemical Excel functions – Demo Property calculations for Caffeine
  • 12. Chemical Excel functions – Demo 2 MolFormula, Composition, IUPAC Name calculated from CD_STRUCTURE logD vs. pH calculated and displayed in a chart from a SMILES input
  • 13. Reactor Excel Functions • JCReactGetProductImage(<GenericReaction>, <Reagent1>, <Reagent2>) • React the reagents based on the generic reaction, and put the image of the product in the cell • JCReactGetReactionImage(<GenericReaction>, <Reagent1>, <Reagent2>) • React the reagents based on the generic reaction, and put the image of the concrete reaction in the cell • JCReactGetProduct (<GenericReaction>, <Reagent1>, <Reagent2>, <Format>) • React the reagents based on the generic reaction, and put the string representation of the product in the cell(SMILES, IUPAC name) • JCReactGetReaction (<GenericReaction>, <Reagent1>, <Reagent2>, <Format>) • React the reagents based on the generic reaction, and put the string representation of the product in the cell(SMILES , IUPAC name)
  • 14. Reactor Excel Functions - Demo =JCReactGetProductImage(<GenericReaction in A1>, <Reagents in A column>, <Reagents in Row1>)
  • 15. Deployment • MSI Installer • No configuration needed • ~10MB File with JChem and Marvin API included • Automatic deployment and updates through Active Directory • ClickOnce (Planned Feature) • Update from Excel at startup or when needed
  • 16. Find out more • Product descriptions & links www.chemaxon.com/products.html • Forum www.chemaxon.com/forum • Presentations and posters www.chemaxon.com/conf • Download www.chemaxon.com/download.html