Phyo Phyo Kyaw Zin
The journey of a cheminformatics scientist — tutorials on RDKit, molecular descriptors, machine learning, and drug discovery.
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How to Merge Multiple Datasets with Pandas and Python – Part 1
Today’s tutorial is on how to merge multiple datasets using the Pandas library in python. We will add new columns based on…
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How to Box Plot with Python
This blog post is for readers as well as myself. In this tutorial, I will show how to make different types of…
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How To Curate Chemical Data for Cheminformatics
In early 2021, I gave a talk at the MIDD+ Conference held by Simulations Plus Inc. on data curation using one of…
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Nested Cross-Validation & Cross-Validation Series – Part 3
This is part 3 of the Nested Cross-Validation & Cross-Validation Series where I will explain the algorithm of nested cross-validation (NeCV), and…
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Nested Cross-Validation & Cross-Validation Series – Part 2B
Please check out the previous blog posts from this series if you haven’t done so already: Part 1 algorithm for k-fold Cross-Validation…
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Nested Cross-Validation & Cross-Validation Series – Part 2A
This is part 2A of the Nested Cross-Validation & Cross-Validation Series. I will go through a python tutorial on implementing k-fold CV…
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Nested Cross-Validation & Cross-Validation Series – Part 1
A few people have asked me to explain and share the code for Nested Cross-Validation. I think it makes sense for me…
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Circular Dendrogram – Categorical Classification
Today’s tutorial is on applying unsupervised hierarchical clustering in R and generating circular dendrograms with nodes colored based on discrete categories, like…
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Mordred_MRC_Descriptors in Python – Part 5
This is the last of the five-part series tutorial of the blog post, Computing Molecular Descriptors – Intro, in the context of drug…