New substructure highlighting

[c-feldmann]

Hey,
I created a (hopefully) new Highlighting for RDKit:

I wanted to ask if you could give me some feedback on the code and if it is worth it to be added to RDKit:
https://github.com/c-feldmann/lassohighlight

[greglandrum]

I haven't really looked at the code yet, but I very much like the style of rendering and think you've done a great job of documenting it.

One quick suggestion: it would be a good idea to add a license to that repository and to put a copyright notice in the source files. This is a good general practice in github.

As far as the RDKit is concerned: I think this would be a really good addition. We need to discuss the best way to do that. Ideally we'd have a C++ implementation, but if you aren't a C++ developer we can probably figure out a solution there.

[c-feldmann]

Thank you for feedback. I'll implement everything as soon as possible.

The code is written in python and my skills in C++ are not that advanced. However I'll try to translate the functions and see how far I come.

[greglandrum]

@c-feldmann : unless you're really motivated to do that, I would suggest holding off a bit. Ignoring the fact that it's in C++, the drawing code is "non-trivial" to work with. I think we can find someone (possibly me) to do the C++ port of your code, but it'll need to wait until after the UGM is done and the 2021.09.1 release is out.

[DavidACosgrove]

Hi @c-feldmann, that does look nice. I toyed with the idea of that sort of highlighting whilst doing the others, but ran out of steam. Many thanks for making the effort. I agree with @greglandrum that if you’re unfamiliar with C++ the drawing code is quite a deep deep end to start in. Greg, I’m a bit tied up at the moment but should be free to have a look at this in a few weeks if you don’t fancy it yourself. And I haven’t forgotten that I owe you a bug fix for the label drawing. Best, Dave

On Fri, 15 Oct 2021 at 04:08, Greg Landrum ***@***.***> wrote: @c-feldmann <https://github.com/c-feldmann> : unless you're really motivated to do that, I would suggest holding off a bit. Ignoring the fact that it's in C++, the drawing code is "non-trivial" to work with. I think we can find someone (possibly me) to do the C++ port of your code, but it'll need to wait until after the UGM is done and the 2021.09.1 release is out. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#4607 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACGF2FTLOKZRWOJOSWCSGSLUG6LMHANCNFSM5F7UQZ5A> . Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

-- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk

[c-feldmann]

@greglandrum That would be awesome! I'll try to conceptualize the code in some slides so it is easier to port it.
@DavidACosgrove I think at the UGM 2019 the new drawing code was presented and with it some concepts which were not implemented, such as the lasso-highlight. Since I really liked the idea I tried to implement it myself.

[c-feldmann]

@greglandrum & @DavidACosgrove:
I created the slides explaining the concept of the code. It was a bit rushed so if you need more explanations please let me know.

[DavidACosgrove]

Hi Christian, A somewhat belated thanks for the slides. Just to let you know that having won the arm-wrestle with Greg I'm aiming to implement this in time for the spring release of the toolkit. I'll keep you updated as to progress. Best, Dave

…

On Wed, Oct 27, 2021 at 4:23 PM Christian W. Feldmann < ***@***.***> wrote: @greglandrum <https://github.com/greglandrum> & @DavidACosgrove <https://github.com/DavidACosgrove>: I created the slides <https://github.com/c-feldmann/lassohighlight/blob/master/LassoHighlightingConcept.pdf> explaining the concept of the code. It was a bit rushed so if you need more explanations please let me know. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#4607 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACGF2FT7UGKEIA5YFG3X4LTUJARPZANCNFSM5F7UQZ5A> . Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

-- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk

[c-feldmann]

Thank you very much!

[DavidACosgrove]

@c-feldmann. It's taken 2.5 years, but this is finally implemented as PR #6653.
I am very sorry it has taken so long. I hope you think it was worth the wait.

[c-feldmann]

Thank you so much for taking the time to implement my suggestion. I really think it was worth the time! :)