Linux openbabel python27 ipython实战的相关内容

文章 2021-12-07 来自：开发者社区

Linux（64位）下OpenBabel 2.4.1、python2.7和Ipython实战（三）

Python调用OpenBabel的API，输出sdf文件中分子的分子量官网手册地址：点击打开链接第一种方式from pybel import *for molecule in readfile("sdf","Sofosbuvir.sdf"):    print molecule.molwt第二种方式from openbabel import * obconversion =....

文章 2021-12-07 来自：开发者社区

Linux（64位）下OpenBabel 2.4.1、python2.7和Ipython实战（二）

OpenBabel 分割多分子sdf文件Python调用OpenBabel的API实例，来自openbabel手册，网址点击打开链接手册实例import pybel for mol in pybel.readfile("sdf", "NatProduct.sdf"): mol.write("sdf", "%s.sdf" % mol.title)分割效果含有133个分子的sdf'格式文件，分...

文章 2021-12-07 来自：开发者社区

Linux（64位）下OpenBabel 2.4.1、python2.7和Ipython实战（一）

基于OpenBabel2.4.1的Python绑定开发，我自己绑定的Python版本为Python2.7.openbabel2.4手手册和pybel和openbabel库的使用。下面是手册中的一个例子，练手！import openbabel, pybel mol = openbabel.OBMol() a = mol.NewAtom() a.SetAtomicNum(6) # carbon ...

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