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.