PCA/UMAP endpoints

[janash]

What does everyone think of having an endpoint that is:

api/molecules/dimensions

where we have query parameters

type (str, umap or pca)
components (list of numbers separated by commas, same as neighbors function where defaults are set based on type)
skip (optional, int)
limit (optional, int)

So calling the API would look like api/molecules/components?type=pca&limit=100 (with some parameters as an example)

We could add category (optional, string) as well to make it more similar to the current umap endpoint. Without a category, it would return all categories.

The should use a similar schema to MoleculeNeighbors (without distance). I wonder if we could use inheritance here:

class MoleculeComponets(BaseModel):
    type: Optional[str]
    molecule_id: int
    pat: Optional[str]
    smiles: str
    components: list[float]

class MoleculeNeighbors(MoleculeComponents):
        dist: Optional[float]

@ujamshed

[ujamshed]

Created in PR #9.

[ujamshed]

@janash Should the users be able to pass in a number of categories they want to return? Like pc3, pn3, po3? or are we sticking to singular categories at this time.