# Tag Info

### How are quantum computers being used in drug design?

How are quantum computers being used in drug design? They are not. Because useful quantum computers do not exist yet. Ask again in a couple decades :)
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### How established is density functional theory as a tool in drug design?

There are two parameters that are important in such a question: the number of molecules and the size of the systems. There are some approach used to test a molecule. One is using databases with ...
• 18.5k

### How to improve my cross-validation R2_score?

You don't give a lot of details (e.g., type of model, target property, etc.), but with only 300 molecules, it's very likely that your model is over-fit. Thus when you cross-validate, you get low $R^2$....
• 7,404

### Node features matrix with Networkx

You can get a list of lists of the node features like this: g = mol_to_nx(Chem.MolFromSmiles('CCC')) [list(g.nodes[n].values()) for n in range(g.number_of_nodes())] ...
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