OpenEye | Windows下安装配置OpenEye

OpenEye简介

OpenEye是一款用于药物先导发现和改造的专业工具，它不仅考虑了严格的科学意义、还兼顾计算速度、可拓展性以及平台可用性。OpenEye药物设计软件聚焦于先导物识别与优化，尤其擅长分子对接（包含三种对接算法）、基于静电和形状相似性的虚拟筛选（速度非常快）、基于片段的药物设计、预测水分子对蛋白-配体结合作用影响和预测药物构象自由能等。

OpenEye软件支持多CPU/多核心计算，支持Linux，Windows与Mac OS X。

OpenEye安装配置

Step1：安装Anaconda

Windows 10下安装Anaconda

Step2：运行 Anaconda Navigator

Step3：配置 OpenEye Channel

环境完成初始化后，点击“channels”，将弹出一个对话框。点击“Add”，然后添加OpenEye channels中输入https://conda.anaconda.org/openeye后回车。然后点击“Update channels”。

Step4：安装 OpenEye相关包

选中‘Not installed’ or ‘All’ ，在 ‘Search packages’ 窗口输入openeye回车；

将出现一个对话框，指示openeye-toolkits并将安装其他依赖项；点击“Apply”。

Step5：测试OpenEye

https://docs.eyesopen.com/toolkits/python/_downloads/oecheminfo.py

运行

python oecheminfo.py

运行结果：

Installed OEChem version: 2.3.0 platform: microsoft-win64-msvc14-x64 built: 20191016 release name: 2019.Oct.2

Examples: C:\Anaconda3\lib\site-packages\openeye\examples
Doc Examples: C:\Anaconda3\lib\site-packages\openeye\docexamples

code| ext | description |read? |write?
----+---------------+-----------------------------------+------+------
1 | smi | Canonical stereo SMILES | yes | yes
2 | mdl,mol,rxn | MDL Mol | yes | yes
3 | pdb,ent | PDB | yes | yes
4 | mol2,syb | Tripos MOL2 | yes | yes
5 | usm | Non-Canonical non-stereo SMILES | yes | yes
6 | ism,isosmi | Canonical stereo SMILES | yes | yes
7 | mol2h | MOL2 with H | yes | yes
8 | sdf,sd | MDL SDF | yes | yes
9 | can | Canonical non-stereo SMILES | yes | yes
10 | mf | Molecular Formula | no | yes
11 | xyz | XYZ | yes | yes
12 | fasta,seq | FASTA | yes | yes
13 | mopac,pac | MOPAC | no | yes
14 | oeb | OEBinary v2 | yes | yes
15 | dat,mmd,mmod | Macromodel | yes | yes
16 | sln | Tripos SLN | no | yes
17 | rdf,rd | MDL RDF | yes | no
18 | cdx | ChemDraw CDX | yes | yes
19 | skc | MDL ISIS Sketch File | yes | no
20 | inchi | IUPAC InChI | yes | yes
21 | inchikey | IUPAC InChI Key | no | yes
22 | csv | Comma Separated Values | yes | yes
23 | json | JavaScript Object Notation | yes | yes
24 | cif | Crystallographic Information File | yes | no
25 | oez | Zstd Compressed OEBinary | yes | yes
26 | cif | Macromolecular Crystallographic Information Framework | yes | no
----+---------------+-----------------------------------+------+------

License文件配置

Microsoft Windows 7/8.1/10:

license文件oe_license.txt放入下面文件夹

C:\Users\USERNAME\AppData\Local\OpenEye

Linux/UNIX:

~USERNAME/.OpenEye

macOS:

/Users/USERNAME/Library/OpenEye

参考资料

1. https://docs.eyesopen.com/toolkits/python/quickstart-python/license.html

2. https://docs.eyesopen.com/toolkits/python/quickstart-python/windows.html