QSAR-estimated transformation rate constants/half-lives

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Get rate constants / half-lives from EPI Suite!

Kurt has added this feature to the EPI wrapper, now the frontend needs updates.

See document: AddingQSARtoCTS_031621.docx

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Added update for half-live issues where the incorrect product was being used as a given product's parent (was using previous one whether parent or adjacent node). Further testing needed to determine if issues are resolved or if more persists.

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New updates on gdit/ceam dev reading for testing. With test SMILES, CCOC(=O)CCl, it looks like the EPI QSAR endpoint returns a half-life for the "Halogenated Aliphatics: Nucleophilic Substitution (no adjacent X)" route although the document, "qsar_example_1" shows that it should not.

1 -> 1.2 URL: http://localhost/episuite/rest/episuite/hydrolysis/alkylhalide POST: {"structure": "CCOC(=O)CCl"} Response:

{
    "data": [
        {
            "chemical": "CCOC(=O)CCl",
            "prop": "Kb Half-Life at pH 7",
            "calc": "epi",
            "method": "AlkylHalide",
            "data": "9.063",
            "units": "days"
        }
    ]
}

Expected: No value

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TODO: Update on EPA Staging (EPI Suite and CTS).

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Review the chemical information workflow for identifying how to filter the SMILES when making a request to EPI Suite (even for half-lives). SMILES with charged nitro groups (am I saying that right?) aren’t getting data from EPI because it doesn’t under those chemicals.

https://qed.epa.gov/cts/flowcharts/standardization/

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ceam dev is now updated with EPI SMILES filtering before requesting half lives.

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EPI Suite has been updated on ceam dev with Kurt's changes. Ready for testing again.

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Half lives are fixed on ceam dev and returning data again. The routing to EPI Suite had changed since migrating AWS accounts.

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Updated ceam dev windows server with Kurt's EPI Suite wrapper updates, which add atom_number to the half life response. Next steps are to update the CTS backend to account for OP Ester workflow case C.

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Updates for case C now added to ceam dev for testing.

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Updates from Complete_Flowchart_7282023.pptx are on ceam dev.