Review of 'Computing InChIs'

[stuchalk]

Which page are you reviewing? https://iupac.github.io/WFChemCookbook/recipes/computing_inchis.html

What is your ORCID https://orcid.org/0000-0002-0703-7776

Review This review was done after I had already updated this Python notebook for the addition of more standardized descriptive metdata (see commit d07a33a). I have split the review into two sections: feedback that is generally useful across all the recipes, and feedback specific to this recipe. I will also add some of these issues to the discussions part of this repo.

General comments

• We should decide on an initial state for a Jupyuter notebook - show/hide 'outputs' of code blocks (see discussion)
• Headers should make clear statements about what the next block of code does
• If an identifier from a database is referenced a complete URL to the entry should be in the comments

Specific comments

• In the code block for 1.1 I don't see the need to print out the version of rdkit. However, if it can be rework as a 'teachable moment' then it can remain with appropriate comments.
• In the first code block for 1.2, the second line 'm' needs an explanation (it looks like an error on its own)
• The code blocks for 1.3 need some explanation
• In the first line comment for code block 1.4 I suggest adding ' strings' at the end
• In the third and fifth code blocks for 1.4, same comment as for 1.2
• In the third block of 1.4 it might be good to show code that is a full for loop with initializing the moles variable and then in a comment show this succinct version of the for loop
• In the fourth block of 1.4 explain what 'SVG' means
• For 2.1, some comment to why two different modules are imported from Open Babel would be good
• In Binder, there is an error loading openbabel

[vfscalfani]

Thanks for the review! I have addressed and fixed all comments except the Binder openbabel issue. I'm not sure that is something I can fix?

I will submit a PR in a few minutes with the updated notebook.