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biolab / orange3

🍊 :bar_chart: :bulb: Orange: Interactive data analysis
https://orangedatamining.com
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Support for chemical structure handling #3686

Closed apahl closed 5 years ago

apahl commented 5 years ago

Hi, I just (re-)discovered Orange and it has really impressively developed. I like the very intuitive use covering a broad range of functionality, the nice visualizations and the fact that it is written in Python (as opposed to some related tools).
Installation on Linux via Anaconda worked perfectly.

In addition to the already available functionality (the single cell extension looks very promising) I would be interested in handling chemical structures and might want to work on some extension (no commitment!). For starters, I would like to know if the Data Table widget supports displaying images?

Note: I am aware of the AstraZeneca extensions, but they have been unmaintained for too long to be of much help, I guess.

Many thanks for this great project.

Kind regards,
Axel

ajdapretnar commented 5 years ago

Data Table does not support displaying images, but Image Viewer from Image Analytics add-on does. You might also want to look at Chemoinformatics add-on, but I am not sure in what state it is in.

apahl commented 5 years ago

Ok, thanks a lot for the hints, I'll look into it. The Cheminformatics extension looks interesting, I hadn't found it before and it uses RDKit, which I would also like to do.

borondics commented 5 years ago

@ajdapretnar This is very interesting to me as well. Is there a GitHub repository for the Cheminformatics toolbox?

ajdapretnar commented 5 years ago

Unofficial add-on developed by an enthusiastic student: https://github.com/mat-cor/orange3-chem