python化学包_基于PyTorch，面向计算化学和药物设计研究的深度学习工具包

OpenChem

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend. The goal of OpenChem is to make Deep Learning models an easy-to-use tool for Computational Chemistry and Drug Design Researchers.

Main features

Modular design with unified API, modules can be easily combined with each other.

OpenChem is easy-to-use: new models are built with only configuration file.

Fast training with multi-gpu support.

Utilities for data preprocessing.

Tensorboard support.

Documentation

Check out OpenChem documentation here.

Supported functionality

Tasks:

Classification (binary or multi-class)

Regression

Multi-task (such as N binary classification tasks)

Data types

Sequences of charact