Access to data

The CC resource provides a very simple API to query the data within the resource. In brief, the API facilitates the following:

• Given one or more inchikeys:
• It lists the corresponding datasets.
• It returns the InChI structure(s).
• If a dataset is specified, it returns the signatures (sign*) or vectorial data (neig*, clus*, etc.) of choice.
• Given one or more datasets:
• It lists the corresponding inchikeys.
• It returns the signatures (sign*) or vectorial data (neig*, clus*, etc.) of choice.
• It deletes the dataset from the resource (might be convenient when we are testing datasets).
• Given one or more levels or coordinates:
• It lists the corresponding datasets.
• It indicates the exemplar dataset(s).

Installation

To install the chemicalchecker package, simply do:

pip install --index http://devpi.sbnb.org:3141/root/prod/ chemicalchecker

Usage

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")