SMILearn

A feature engineering package for deep learning models, based on a SMILES representation of chemical compounds.
Enables fast customization and testing of feature matrices.

Getting started (no installation required)

Before installation one can try a demo of this package by opening demo.ipynb notebook in Google Colab.
Static preview of the notebook with a rendered output is provided here. This notebook contains complete practical example of usage and basic documentation of the package (section 2.3).

Installation

The easiest way to recreate environment on a local host is to install Anaconda or Miniconda and buid it from the attached smilearn.yml file

# clone this repository
$ git clone https://github.com/mateuszrezler/smilearn.git

# create environment
$ cd smilearn
$ conda env create -f smilearn.yml

# activate environment
$ conda activate smilearn

# run demo
$ jupyter notebook demo.ipynb

Example

γ-Cyhalothrin and heatmap of its feature matrix generated using this package.