This repository contains notebooks presented at the Fall and Spring 2023 ACS Meetings for a workshop called "Python for Data Science in Chemistry".
Topics for these notebooks include:
- Python basics
- Introduction to RDKit
- Introduction to Pandas / Seaborn
- Introduction to Fitting and Train/Test/Split using SciKitLearn
- Introduction to Chemistry Web APIs (PubChem)
There are many options to run these notebooks. We recommend using JupyterLab instead of Jupyter notebook.
This repository is set up to run in a GitHub CodeSpace. Click the green "Code" button on this repository and choose "CodeSpaces". This will open a VSCode environment in GitHub CodeSpaces. Usage will be billed to your personal account, however, GitHub gives some free codespace hours to all accounts each month.
These notebooks are all compatible with chemcpompute.org.
An environment.yml file is included that you can use to create a conda environment for the notebooks if you have the conda package manager installed.