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enamine-real-search

⚠️ This no longer works! Please go to https://github.com/matteoferla/Python_SmallWorld_API for a newer, working alternative to this.

Wrapper around similarity and substructure searching functionality on enaminestore.com

Installation

pip install ers

Usage

To do a similarity search:

from search import EnamineSession

session = EnamineSession()
similarity_results = session.similarity_search(smiles='C1=CC=C(C=C1)O', threshold=0.1)

To do a substructure search:

from search import EnamineSession

session = EnamineSession()
substructure_results = session.substructure_search(smiles='C1=CC=C(C=C1)O')

Output

For both types of search, a list of dictionaries our output, with one dictionary in the list for each molecule that is a match from the search. It's super easy to turn these into a dataframe with pandas and view the results as a table (there's a full example in example.ipynb.

The keys in the molecule dictionaries and their meanings are:

And for the similarity search, there is an additional field for similarity, where a value of to 1 indicates the molecule is an exact match to the input molecule (probably not inc. tautomers etc.) and 0 is not a match at all.