ku-del / pharmhgt

Repo of pharmacophoric constrained heterogeneous-graph-transformer

PharmHGT

What's New:

03/30/2023

• The repo of this project will be changed to MindrankAI PharmHGT.

Introduction

• Source code for the paper "Pharmacophoric-constrained Heterogeneous Graph Transformer".

• We design a pharmacophoric-constrained multi-views molecular representation graph, enabling PharmHGT to extract vital chemical information from functional substructures and chemical reactions. With a carefully designed pharmacophoric constrained multi-view molecular representation graph, PharmHGT can learn more chemical information from molecular functional substructures and chemical reaction information.

Dataset

All data used in this paper are publicly available on Molecule-Net.

Environment

• base dependencies:

  - dgl
  - wandb
  - numpy
  - pandas
  - python>=3.7
  - pytorch>=1.7.1
  - rdkit

Usage

Quick Run

python train.py configs/esol.json