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Exploring Stereochemistry with RDKit's EnumerateStereoisomers.py

Sep 14, 20235 min read

In the last blog, we discussed the principle, now we will go through the GitHub code of it. GitHub Link Introduction: I read the whole workings of...

Exploring Stereochemistry with RDKit's EnumerateStereoisomers.py

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)