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### Model Name
Chemical space 2D projections against DrugBank
### Model Description
This tool performs PCA and UMAP projections taking the DrugBank chemical space as a reference. The Ersilia Compou…
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### Model Name
Chemical space 2D projections against ChemDiv
### Model Description
This tool performs PCA, UMAP and tSNE projections taking a 100k ChemDiv diversity set as a chemical space of refer…
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v1.22.0
**Steps to reproduce:**
1. Open a table
2. Add a calculated column with if function, where 2nd or 3rd argument contains a column name, e.g. if(${Stereo Category}=='R_ONE',43, ${Cellular a…
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### Model Name
Projections against Coconut
### Model Description
This tool performs PCA, UMAP and tSNE projections taking the Coconut natural products database as a chemical space of reference. The…
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## Description
I really like the contraband system and how it makes it easier and more clear to players what *is* and *isn't* contraband.
However, afterwards space law had its section about **contro…
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I wanted to open this one up to discussion.
DeepChem has built up a variety of high-quality models, some of which can actually get quite far with the limited public data out there. Today, we can ta…
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Reviewer 1 | 04 Sep 2024 | 01:18
Currently, the process of the entire system seems to be predictable. Although the author has introduced and discussed some gaps, especially from the perspective of ch…
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We will be using REINVENT4: https://github.com/MolecularAI/REINVENT4 on the narcotics pihkal list.
1.) Train the model with the Pihkal book as the inputs
2.) Check the training using a visual out…
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### Problem
It's always annoying as a scientist when you are not sure exactly what kind of chemical space your data covers. Typically people will say to you:
> But how do you know you're cover…
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Should be able to handle thousands of molecules.
Implement something along the lines of the rubber band method from data warrior.