nostrumbiodiscovery / analogs_finder

Retrieve analogs given a query molecule (sdf) and a database (sdf)

Analogs Finder

Description

Analogs finder is a python based query-search engine for drug discovery. It allows the user to perform queries based on molecule similarity or substructure matching to retrieve similar analogs from your initial molecule.

Installation

From conda:

• conda install -c conda-forge -c rdkit -c nostrumbiodiscovery analogs_finder

From Pypi:

• pip install analogs_finder

From source code:

• git clone https://github.com/NostrumBioDiscovery/analogs_finder.git
• python setup.py install

To use as Python module

https://nostrumbiodiscovery.github.io/analogs_finder/tutorial/api_tutorial/index.html

To use from Command Line

https://nostrumbiodiscovery.github.io/analogs_finder/tutorial/command_line_tutorial/index.html