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practical_cheminformatics_posts

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Practical Cheminformatics Blog Posts

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## Practical Cheminformatics Blog Posts

This repo contains code from various posts from the [Practical Cheminformatics blog](https://practicalcheminformatics.blogspot.com)

## Build a QSAR model in 8 lines of Python
### Installation
```bash
conda create -n qsar python=3.9
conda activate qsar
pip install rdkit pandas datamol molfeat scikit-learn numpy yellowbrick jupyter
```

## MolSkill

The **molskill** directory contains the code for the post ["Getting Inside the Mind of the Medicinal Chemist with Machine Learning"](https://practicalcheminformatics.blogspot.com/2023/04/getting-inside-mind-of-medicinal.html)
### Installation
```
pip install rdkit pandas seaborn scikit-posthocs
conda install molskill -c msr-ai4science -c conda-forge
```
For more information on MolSkill see the the [molskill](https://github.com/microsoft/molskill) git repo

## Counterfactuals

The **counterfactuals** directory contains code for the post ["Using Counterfactuals to Understand Machine Learning Models"](https://practicalcheminformatics.blogspot.com/2023/05/using-counterfactuals-to-understand.html)
### Installation
```
conda install pip python=3.9
pip install rdkit PyTDC useful_rdkit_utils tqdm scikit-learn numpy<1.24 seaborn exmol pandas mols2grid crem
```
Thanks to Mary Pittman for the installation note

## Solubility

Please see README.md in the **solubility** directory

practical_cheminformatics_posts

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