The CC resource provides a very simple API to query the data within the resource. In brief, the API facilitates the following:
Eventually, this package should be able to perform predict() methods, but this will not happen in the near future.
To install the chemicalchecker package, simply do:
pip install --index http://devpi.sbnb.org:3141/root/prod/ chemicalchecker
⚠ I haven't thought about this part too much, yet. So this is a very preliminary proposal. It is just to get an idea.
Let's get started by simply fetching 2D chemical information for a molecule of interest.
import chemicalchecker as cc
ik = "RZVAJINKPMORJF-UHFFFAOYSA-N"
cc.fetch(inchikey = ik, dataset = "A1.001", type = "sign1")
To directly extract the exemplary signature, we may simply do:
cc.fetch(inchikey = ik, dataset = "A1", type = "sign1")
Now let's focus on a certain dataset of interest. Say, for instance, that we want signatures of type 2.
ds = "B1.001"
cc.fetch(dataset = ds, type = "sign2")