add a positive test for _pubchem_smiles_to_inchikey #1451
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…e and few update on the utils module (ersilia-os#1448) * Merge sample command with the example command (ersilia-os#1422) * Merge sample command with the example command * Fix example command usage * Generalize Standard Run (ersilia-os#1411) * Modify header calculation to choose from predefined example output file or standard example output file * Remove the readiness function from SCRA because it is redundant, since those checks are also performed by the amenable function * Remove unused method * Make csv serialization work for any kind of model api response * Remove the standard flag from the CLI since it is now the default run * Update tests * Unnecessary files removed * Unnecessary files removed * Unnecessary files removed * Unnecessary files removed * Unnecessary files removed * Some import cleanup * Few code fixes * Few code fixes * Add detailed docstrings and usage examples to Ersilia'a utils module * Add detailed docstrings and usage examples to Ersilia'a utils module * Merge sample command with the example command (ersilia-os#1422) * Merge sample command with the example command * Fix example command usage * Generalize Standard Run (ersilia-os#1411) * Modify header calculation to choose from predefined example output file or standard example output file * Remove the readiness function from SCRA because it is redundant, since those checks are also performed by the amenable function * Remove unused method * Make csv serialization work for any kind of model api response * Remove the standard flag from the CLI since it is now the default run * Update tests * Unnecessary files removed * Unnecessary files removed * Unnecessary files removed * Unnecessary files removed * Unnecessary files removed * Some import cleanup --------- Co-authored-by: Dhanshree Arora <[email protected]>
Signed-off-by: olamidepeterojo <[email protected]>
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DhanshreeA
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Dec 19, 2024
DhanshreeA
approved these changes
Dec 19, 2024
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Description
This commit will add a positive test for _pubchem_smiles_to_inchikey
Changes to be made
Added a new test function for _pubchem_smiles_to_inchikey positive test in test/test_compound_identifier.py
Status
To do
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Is this pull request related to any open issue? If yes, replace issueID below with the issue ID
Related to #1319