JChem Microservices
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The document discusses topics related to jchem microservices, including architecture, various chemical modules, and operation methods suitable for cloud-based setups. Key changes from jchem web services include new database requirements, improved calculation capabilities, and enhanced structure manipulation options while accommodating user feedback. It also provides resources for migration from jwsc to jms and offers contact information for further inquiries.
JChem Microservices
- 1. JChem Microservices Topics for further discussions
- 2. What to expect about this talk Short introduction to some topics for further discussions. ? Ask for details
- 3. Architecture
- 4. Modules JChem Microservices are ideal for cloud setups, where: ● You want to scale instances ● You don’t know how many instances you have and where are they ● You have many machines
- 5. Cloud modules ● Config server ● Discovery ● Gateway
- 6. Chemical modules ● Calculations chemical property calculation ● DB chemical search and persistence ● IO chemical format conversions ● Markush enumeration structure generation from markush molecules ● Reactor structure generation from reactions ● Structure checker / fixer structure checking / manipulation for chemical compliance ● Structure manipulation general structure editing (ChemAxon API for non Java users)
- 7. Generating client on https://editor.swagger.io
- 8. Operation
- 9. Different packages ● GUI (/cui) installers (exe, sh): maximum customizability, maximum user comfort ● Automated installers (deb, rpm): for system administrators ● Full manual installers (zip, tgz): for users without privileges
- 10. For orchestrator systems We have docker containers More info: https://github.com/ChemAxon/jchem-microservices-examples/tree/master/official-docker-images In orchestrator systems you might not need the cloud modules JMS supports all cloud providers
- 11. Important changes compared to JChem Web Services Classic
- 12. News and noteworthy changes - DB ● Tables must be created before first upload ● Standardizer config and search options are stored in molecule types, that must be set at table creation ● Chemical data uses relevance ordering ● You can get FP distance with your results ● Convenient picture generation for molecules in DB
- 13. News and noteworthy changes - Calculations ● Closer to the Java API than before ● Better functionality coverage ● Fast feedback loop with user requests
- 14. News and noteworthy changes - IO ● Closer to the Java API than before ● Not relying on databases
- 15. News and noteworthy changes - Structure manipulation ● APIs and functionalities for molecule editing for those who can not use our Java API ● We are waiting for user requests
- 16. News and noteworthy changes - Reactor ● Full functionality coverage of our console / GUI tool ● We can automatically assign reactant lists
- 17. News and noteworthy changes - Structure checker-fixer ● Full API coverage ● Same logic as Java API ● Presets ● Batch execution ● Result can be filtered
- 18. Migrating data from JWSC to JMS
- 19. How to migrate data from JWSC to JMS
- 20. Questions?
- 21. Balázs Zaicsek [email protected] And now, get ready for cartridges!