Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.

rdkit总结与实践

MGA

Python package built to ease deep learning on graph, on top of existing DL frameworks.

A very fast visualization library for large, high-dimensional data sets.

Implementation of Rank-biased Overlap

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data