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Python for Data Science in Chemistry
Python for Data Science in Chemistry
Set Up
Introduction to Scientific Python Libraries
Working with Pandas DataFrames
Working with NumPy Arrays
Plotting with Matplotlib
Section 1 Homework
File Processing and Data Cleaning
Regular Expressions
Reading data from PDFs
Data Cleaning with Pandas
Session 2 Homework
Statistical and Interactive Visualizations
Plotting with seaborn
Interactive Visualizations with plotly
Fitting Data with Python Libraries
Linear Fitting with SciKit Learn
Linear Fitting with statsmodels
Session 3 Homework
Fitting with ScikitLearn - Part 2
Molecules and Datasets with RDKit
Introduction to RDKit
Generating and analyzing a dataset using RDKit
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Python for Data Science in Chemistry
Python for Data Science in Chemistry
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What is this workshop?
Intended audience (should have some Python experience)
