Add Santanilla example

[michaelmaser]

Fully worked example for Santanilla experiment 2 submission. Adds dative SMILES to metal complexes, removes yields and reports only peak areas, adds aliquot step to workup, addresses changes to ord-schema

[codecov[bot]]

Codecov Report

Merging #477 into main will not change coverage. The diff coverage is n/a.

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[connorcoley]

Also, I think we should leave examples/1_Santanilla_Nanomole_HTE/Santanilla_experiment2_dataset.pbtxt out of this PR and use it to create a PR on ord-data.

@connorcoley do you agree?

Yes, I think it isn't necessary to include the dataset output here. Making it an official submission to ord-data would be terrific.

[michaelmaser]

It looks like your git add picked up some unrelated files:

• examples/.DS_Store
• examples/10_Perera_Science_Suzuki/.DS_Store
• examples/2_Nielsen_Deoxyfluorination_Screen/example_nielsen.ipynb

Could you please remove these? And you may want to add .DS_Store to the .gitignore.

Update: Also examples/1_Santanilla_Nanomole_HTE/.DS_Store

Done.

Also, I think we should leave examples/1_Santanilla_Nanomole_HTE/Santanilla_experiment2_dataset.pbtxt out of this PR and use it to create a PR on ord-data.

@connorcoley do you agree?

Done. Saved for ord-data PR.

Oops, I think you deleted example_nielsen.ipynb entirely instead of reverting your commit. I'd suggest copying it from HEAD and recommitting as-is.

Fixed!

[michaelmaser]

Thanks for the review, @skearnes!