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USUGM 2013 - Standardizer and Structure Checker in corporate environment

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Zsolt Mohacsi

on 24 September 2013

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Transcript of USUGM 2013 - Standardizer and Structure Checker in corporate environment

Standardizer
customized
, canonical representation
Chemical Database
Structure Checker
interactive
detects
and
fixes
issues
Structure validation
during drawing

Compound Registration
Contract Research Organization (CRO)
CRO
IT department
User Request:

Dear IT,

I need a Structure Checker to check duplicated atom maps in a reaction.

Best Regards,
User
Using External structure checkers in MarvinSketch
Summary
Standardizer and Structure Checker in corporate environment
Standardizer action implementations
Standardizer configuration
Chemical Registration
JChem Base
Checking duplicate maps in reactions
Structure Checker
interactive
detects
and
fixes
issues
Standardizer
customized
, canonical representation
Standardizer and Structure Checker in corporate environment
Write the code
Copy to server
Share the link
Implementation (JAR)
Configuration
Write your own checkers and standardizer actions ...
... and share them across
your organization
It takes 5 minutes to boil an egg
Contract Research Organization (CRO)
Keep out the garbage from your compound database
Marvin/JChem 6.1 contains
58 checkers
and
38 standardizer actions

manual

automatic

issue

no issue

Fixer

Checker

Structure Checker Workflow

Checker
Fixer
Fix
Action

Standardizer Workflow

Action
Store data in uniform way
Structure Checker helps to keep your compound database clean
Standardizer transforms chemical structures into customized, canonical representations
Structure Checker configuration
Standardizer configuration
Istvan Rabel, Zsolt Mohacsi
I need a new checker. What can I do?
Full transcript