pyDockingOrg 1.0.4

A python interface to query sw.docking.org for Enamine structures based on Matteo Ferla work. This is the old interface that uses two interations (hit lists) to get results.

smallworld_api2.1

Rewritten version of Matteo Ferla's unofficial python API to SmallWorld (https://github.com/matteoferla/Python_SmallWorld_API)

Please make sure you are allowed to use this interface in the same way that you'd do for Matteo Ferla's API. It interacts with https://sw.docking.org/.

Updates:

• Callback-driven requests
• Threading for handling volume search
• Default 3-attempt retry strategy to tackle the random HTTP 502

This version is not thread safe. Only one process can use this class at a time.

with Enamine() as enamine:
    mols = enamine.search_smiles(
        ['O=C(C)Oc1ccccc1C(=O)O', 'C=C(Cl)CNC(=O)C1(CC)CCC1'], 
        remove_duplicates=True)
    print(mols)

Please note that https://sw.docking.org/ now provides a new REST API which should be usd instead. This version should be updated to it. The new interface sends results using a single query (instead of two that we use here with the Hit List IDs), and also alows querying multiple Smiles in one go.