Automatic QSAR workflow for Python

An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands

A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.

This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM

This project trains a Morgan Fingerprint model to predict lipophilicity.