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partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.
http://partridgejiang.github.io/Kekule.js
MIT License
250 stars 61 forks source link

False equivalency of some isomers (bicyclooctane) #86

Closed MrDarkHorse closed 5 years ago

MrDarkHorse commented 5 years ago

These shouldn't match right?

screen shot 2018-11-13 at 1 35 25 pm
partridgejiang commented 5 years ago

Thanks a lot for the feedback. The issue has now been fixed in commit e1767d7, please check the latest release files.

MrDarkHorse commented 5 years ago

Hrm... there still seems to be an issue here.

Even with your new code, I've now got a situation where 2 structures look the same, but don't match. I can provide the JSON for each of these structures.

screen shot 2018-12-17 at 5 45 50 pm
MrDarkHorse commented 5 years ago

First structure

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MrDarkHorse commented 5 years ago

second structure:

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MrDarkHorse commented 5 years ago

I'm increasingly of the opinion that this change likely caused the regression. I will attempt to prove this tomorrow

https://github.com/partridgejiang/Kekule.js/commit/e1767d7dfa7e935025d56ba09bf35d8ab5bdb01d

partridgejiang commented 5 years ago

@MrDarkHorse Thanks a lot again. A rough fix has been made in commit 8401caa, it seems to solve the problem.

MrDarkHorse commented 5 years ago

Cool I'll run this against my own tests today. Thanks for the quick response!