abcair / QCMTP

QuantumMTP: Utilizing quantum chemistry with Ensemble Learning for Molecular Toxicity Prediction

Requirements

RDKit
PSi4
sklearn
numpy
matplotlib
pandas
seaborn

To install RDKit, please follow the instructions: http://www.rdkit.org/docs/Install.html

Quantum_Chemistry

a. wf_calculation.py contains code for calculating wavefunctions.
b. The WaveFunctions folder contains some examples of wavefunctions.
c. data_process.py contains code for processing molecules that cannot calculate wavefunctions.
d. get_wf_results.py contains code for getting values from wavefunctions.

Ensemble_Learning

a. Ablation+Different_ML contains code for ablation studies and comparisons with different machine learning models.
b. imbalance.py contains code for experiments with imbalanced data sets.