Awesome
synspace
This is early-stage code that is in progress. It is in flux
This package generates a local chemical space around a given molecule using retro and forward synthesis rules. The reactions used are the 50 robust medchem reactions proposed by Hartenfeller et al.. The retrosynthesis is done either via PostEra Mannifold if you have an API key, or by reversing the 50 robust reactions. The purchasable building blocks come from the Purchasable Mcule supplier building block catalogs. All of these things can be customized though.
<img src="https://user-images.githubusercontent.com/908389/212747862-577182f2-a880-46ec-a0e1-33fe7f5d9987.png" alt="chemical space showing a molecule space that is predicted not to cross the blood brain barrier along with three synthetically feasible modifications" width=500>Installation
pip install synspace
Usage
Generate local chemical space given a SMILES string
mols, props = synspace.chemical_space('CCC=O')
props contains information like the synthesis route for the molecules. Note that all synthesis routes are relative to the given molecule (it is assumed to be synthetically feasible).
Citation
TODO
Also, this idea is similar to Dolfus et al.
NOTICE
This product includes software developed by Pat Walters (MIT Licensed) https://github.com/PatWalters/useful_rdkit_utils Copyright (c) 2022 Pat Walters