README.md

molecule.one batch API

Python interface for the molecule.one chemical synthesis accessibility batch API

Usage

The API works in three stages:

1. Submitting molecules (expressed as SMILES) to the batch server.
2. Querying the batch server for the status.
3. Retrieving results from the batch server.

Making a Request

import moleculeone as mo

my_api_key = "<your api key here>"
smiles_to_scan = ["CC(C)NC[C@@H](O)COc1cccc(c12)[nH]c3c2cccc3"]

request = mo.BatchScoreRequest(smiles_to_scan, my_api_key)
request.submit()

Querying the Batch Server

status = mo.BatchJobStatus(request)

It is possible to ask if the job is finished running all jobs

if status.is_finished():
    # do something

Retrieving Results

results = mo.BatchResult(request)

which can return a list of dictionaries with the results through the .get() method

my_results = results.get()

which can be printed or postprocessed. A convenience iterator is supplied directly for the BatchResult object.

for r in results:
    score = r["result"]
    smiles = r["targetSmiles"]
    print("{0:6.2f} {1:s}".format(score, smiles))