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Re Helpdesk ticket 407833, 376569 (and others)
It's not currently possible to download a CSV/TSV table with selected columns or compounds from the interface, several users have asked if this is p…
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Following the original DEL screen, and the confirmation of the two most active compounds, several analogs were made in March 2024 by @Kesatebrhan
[Summary of DEL.Hit.Analog Synthesis.pptx](htt…
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Issue of mismatching peaks and compound info for 4 records/3 compounds in CASMI2016 data - TBD if this affects more records. Prepared using RMB, looks like (on first glance) a strange mismatch between…
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pubchempy.get_compounds('NSC231854', 'name')
results in an empty list, yet searching the same string on the pubchem web page gives
[NSC231854; NSC-231854](https://pubchem.ncbi.nlm.nih.gov/substanc…
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# Feature Description
While attempting to replicate the [MetabolicAtlas](https://github.com/MetabolicAtlas/MetabolicAtlas) website, I noticed that the GotEnzymes module is empty. Upon inspecting th…
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Thanks for this excellent method for predicting protein-compound interactions. I am just wondering how to make predictions for some compounds? I have trained a model using my own data, the training cu…
ghost updated
4 years ago
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Since the documentation was separated for the old coder-devtools and the new boilerplate approach (See
cubbles/cubbles.github.io#4), some details about artifacts development are available only for th…
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We are getting a bunch of PathWhiz reactions I think from KG2. e.g. `PathWhiz.Reaction:108552`. I can't seem to find anything about them though - not a name, or anything else about them. The Pathwhi…
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Thanks for publishing the good work. I ran the program to use ROBIN for our study and noticed something strange.
When I run the analysis using the provided file (Mordred_Test_Compounds_3D.csv), I g…
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### 🔖 Feature description
Support for additional molecules found in the Hitran database (particularly acetone, please).
(There may be a good reason they're not there already, please ignore if that…