Open Drug Discovery Toolkit

ODDT介绍：

The Open Drug Discovery Toolkit was developed as a free and open source tool for both computer aided drug discovery (CADD) developers and researchers. ODDT reimplements many state-of-the-art methods, such as machine learning scoring functions (RF-Score and NNScore) and wraps other external software to ease the process of developing CADD pipelines. ODDT is an out-of-the-box solution designed to be easily customizable and extensible. Therefore, users are strongly encouraged to extend it and develop new methods. We here present three use cases for ODDT in common tasks in computer-aided drug discovery

硬件环境：

ODDT安装:

安装安装Anaconda（Python3.6）点击打开链接

<事先编译安装OpenBabel或者RDKit>点击打开链接

pip install oddt
或者
python -m pip install oddt

ODDT模块：

ODDT实例之分子过滤：

#!/usr/bin/python2.7
from oddt.virtualscreening import virtualscreening as vs
pipeline = vs(n_cpu=14)
pipeline.load_ligands('mol2', 'molecules.mol2')
# Filter ligands by weight and solubility
pipeline.apply_filter('150 < mol.molwt < 350')
pipeline.apply_filter('0 < mol.logp < 5')
pipeline.write('mol2', 'filter_out.mol2')

参考：

点击打开链接ODDT-GitHub

点击打开链接oddt-docs