Closed michaelmaser closed 3 years ago
Thanks @michaelmaser! A few comments:
volume_includes_solutes = False
to the solvents (including in the workup)?build_compound
.Thanks, @skearnes! Think I got everything. Added a record_modified
for posterity.
Thanks, @skearnes! Think I got everything. Added a
record_modified
for posterity.
Thanks! Would you mind attaching the updated notebook---or linking to a PR on ord-schema with the changes?
Thanks! Would you mind attaching the updated notebook---or linking to a PR on ord-schema with the changes?
Sure thing, attached here. Happy to create a PR, maybe next office hours. example_nielsen.ipynb.zip
Thanks! One more question: where is the stereochemistry information coming from for e.g. 1a in the example reaction? I don't see that in the SI or paper anywhere?
Thanks! One more question: where is the stereochemistry information coming from for e.g. 1a in the example reaction? I don't see that in the SI or paper anywhere?
Nevermind; was looking at the wrong structure.
Thanks! Any idea why the check_file_types is failing?
I think it's because the target branch is out of date, and the job does a comparison vs. main
. If you update nielsen
it should work, but I wouldn't worry about it.
Worked, thanks!
Dataset created from notebook in ord-schema by @connorcoley.