View in ORKG Publication date
October 2020
DOIAbstract
This is the initial release of SMILESClickChem (Version 1.0.0) SMILESClickChem is a cheminformatic, Python program that reacts one parent ligand (SMILES string) following predefined reactions to create a child compound. SMILESClickChem uses the mutation algorithm from the program AutoGrow4. SMILESClickChem accepts a list of SMILES (in .smi format) and will attempt to produce a user-defined number of unique children SMILES. SMILESClickChem also allows users to apply chemical property filters using GlauconiteFilter. Additionally, SMILESClickChem options the automated conversion of the children from 1/2D SMILES to 3D representations (PDB and 3D-SDF) using Gypsum-DL