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Theoretical explanation of RdKit function-`AllChem.EnumerateStereoisomers(input)` for the generation of Stereoisomers.

Sep 14, 20233 min read

Let's explore how the EnumerateStereoisomers function works at its core. It follows clear principles and a step-by-step mechanism, strictly adhering...

Theoretical explanation of RdKit function-`AllChem.EnumerateStereoisomers(input)` for the generation of Stereoisomers.

Isomer Generations using RDKit library for mass molecular docking tests (part-1)

Sep 14, 20233 min read

I wrote a Python program to generate stereoisomers of compounds using the RDKit library and open-source docking software AutoDock Vina. My primary...

Isomer Generations using RDKit library for mass molecular docking tests (part-1)