Skip to content

Zhiqing-Xu/CDK_ECFP_shell

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

5 Commits
 
 
 
 

Repository files navigation

CDK_ECFP_generator

This ECFP generator can be used to extract "Extended Connectivity FingerPrint" with given molecular structure (SMILES string representation as input) based on the CDK package. https://cdk.github.io/

To use this class file, simply put it in the same directory as the downloaded cdk-2.5.jar, and use shell command:

java -cp .;cdk-2.5.jar CDKImpl [smiles] ECFP6 3

About

No description, website, or topics provided.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published