partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.
http://partridgejiang.github.io/Kekule.js
MIT License
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Stereograding with multiple stereocenters - angle dependency #159

Open ariccillospark opened 4 years ago

ariccillospark commented 4 years ago

Given a Correct structure with two pairs of wedge/dash. When you change angles, then false corrects occur

Example:

image

Unexpectedly matches the above, whereas an angle change to:

image

no longer matches that. But instead matches:

image

Another example:

image

image

partridgejiang commented 4 years ago

@ariccillospark, Thanks a lot for the feedback. The problem is caused by the explicit H atoms which are removed from molecule in a wrong occasion when detecting stereos. Now the issue should be patched and please check the latest dist files. btw, the structure in the last but one image is actually recognized as a Fischer projection by default.

ariccillospark commented 4 years ago

Thank you very much for your quick response, I will update and try again.

ariccillospark commented 4 years ago

Hi @partridgejiang! This false positive continues to happen, but the result no longer changes with an angle change in a bond, it still matching.