search

OpenChrom / openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.
https://www.openchrom.net
Eclipse Public License 1.0
82 stars 24 forks source link

CDK updates #417

Closed egonw closed 11 months ago

egonw commented 11 months ago

Patches to use the CDK slightly better:

The second thing I noticed is that you use both the default CDK classes and the silent classes. I would use only one, like from the silent group. Unless you need the message passing when edits are made to e.g. atoms.

Happy to make that patch, but not sure how to test it. I can compile this branch fine, but a simple walkthrough that allows me the CDK functionality is actually working as expected would be welcome.

Mailaender commented 11 months ago

Click Demo on the Welcome screen. Then click the button labeled Peaks in the toolbar. On the bottom right a Molecule view appears. Select an entry in the bottom left Targets screen. You should see CDK painting a structural formula.

egonw commented 10 months ago

Mmm, just noted https://github.com/OpenChrom/openchrom/pull/423 which makes it impossible for me to compile it easily now :/

I will base on second CDK patch on the last commit before this branch.

Mailaender commented 10 months ago

Use the @eclipse IDE, https://sdkman.io/ or indeed just compile with older Tycho.