This is the last of the five-part series tutorial of the blog post, Computing Molecular Descriptors – Intro, in the context of drug discovery. The goal of this post to explain the python code on creating new descriptors such as MRC (developed in MacrolactoneDB study) and using Mordred descriptors. What are MRC descriptors? MRC descriptors were…
All posts in June 2020
RDKit_2D Descriptors in Python – Part 4
This is part-4 from the five-part series tutorial of the blog post, Computing Molecular Descriptors – Intro, in the context of drug discovery. The goal of this post to explain the python code on computing 2D RDKit descriptors and exporting them as CSV files. First, install the required library packages using miniconda. The code for RDKit_2D class that…
ECFP6 Fingerprints in Python – Part 3
This is part-3 from the five-part series tutorial of the blog post, Computing Molecular Descriptors – Intro, in the context of drug discovery. The goal of this post to explain the python code on computing Morgan ECFP fingerprints also known as ECFP6 (radius = 3) connectivity fingerprints. What Are ECFP Fingerprints? Please read this article and…