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Code cleanup #1018

Merged
merged 3 commits into from
Jan 24, 2024
Merged

Code cleanup #1018

merged 3 commits into from
Jan 24, 2024

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egonw
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@egonw egonw commented Oct 15, 2023

Hi @johnmay, assuming I get that minor CDK grant, I need to be prepared to get started. So, I'm going to get some routine back. How beter than with code clean up.

This small patch is just to get some feedback. I want to remove all remaining hard-coded dependencies on the cdk-data implementation. In doing so, I also moved one test class into the extra module itself. There was a technical reason, being the dependency on abstract test class. Are you happy with moving test class that do not have that dependency into the main module, because then some will be, others will not?

Another perhaps controversial thing is that it copies code from the ElectronContainer and ChemObject classes, to provide the full IElectronContainer API.

Let met me know what you think. This PR is also about the discussion and happy if you cherrypick and/or tell me to extract bits and exclude other bits.

@egonw egonw requested a review from johnmay October 15, 2023 07:44
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johnmay commented Oct 17, 2023

All looks good, I didn't even know about the "Association" class. From the doc I think a more sane way for storing this is with bond order (Dative/Hydrogen) etc. This then integrates nicely with existing formats (e.g. V3000 can store hydrogen bonds).

@johnmay johnmay merged commit d79bd6c into cdk:main Jan 24, 2024
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2 participants