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Posted to dev@airavata.apache.org by "Suresh Marru (Jira)" <ji...@apache.org> on 2022/04/08 03:05:00 UTC

[jira] [Commented] (AIRAVATA-3593) SMILES data Models

    [ https://issues.apache.org/jira/browse/AIRAVATA-3593?page=com.atlassian.jira.plugin.system.issuetabpanels:comment-tabpanel&focusedCommentId=17519281#comment-17519281 ] 

Suresh Marru commented on AIRAVATA-3593:
----------------------------------------

Some reference examples to look at - [https://stuchalk.github.io/scidata/] [https://github.com/stuchalk/scidata] 

[https://github.com/MolSSI/QCSchema] 

> SMILES data Models
> ------------------
>
>                 Key: AIRAVATA-3593
>                 URL: https://issues.apache.org/jira/browse/AIRAVATA-3593
>             Project: Airavata
>          Issue Type: Epic
>            Reporter: Suresh Marru
>            Priority: Major
>              Labels: gsoc2022, mentor
>
> Extend Airavata Data Catalog to record metadata extracted from experimental and computational data in support of the small-molecule ionic isolation lattices SMILES data.
> Suggested flow:
> VueJS user interfaces -> Django App -> API Server -> Data Orchestrator -> Data Lake
> Refer to [https://github.com/apache/airavata-data-lake]
> The data models should be developed in JSON-LD [https://json-ld.org/] 



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