03/30/2023
- The repo of this project will be changed to MindrankAI PharmHGT.
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Source code for the paper "Pharmacophoric-constrained Heterogeneous Graph Transformer".
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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.
All data used in this paper are publicly available on Molecule-Net.
- base dependencies:
- dgl
- wandb
- numpy
- pandas
- python>=3.7
- pytorch>=1.7.1
- rdkit
python train.py configs/esol.json