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JChemPaint / jchempaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit
http://jchempaint.github.com
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Smile generated (by copy as smile) doesn't contain stereochemical information #186

Closed Ichirou-Tomoe closed 6 years ago

Ichirou-Tomoe commented 7 years ago

when copying a structure as smile, all the stereochemical information is lost: Pasting it anywhere will give a flat structure with only normal bonds. since the SmilesGenerator.absolute(); from CDK 1.5 does store stereochemistry, it shoul work. But the CDK API info say it use InChI for smile generation so maybe that's the catch since your project seems to have it's own version of it?

johnmay commented 7 years ago

JChemPaint is no longer maintained and the CDK was only updated relatively recently to get stereochemistry working correctly. It's likely JChemPaint implemented it's own copy function, if you find where the copy happens in JChemPaint it should be easy to patch/pull requests.

johnmay commented 6 years ago

Resolved - https://github.com/JChemPaint/jchempaint/commit/4df606e5faf05652a5931dbc777ee237510210fc