Skip to content

sandes89/PubDown

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

8 Commits
 
 
 
 

Repository files navigation

PubDown

Download compounds structure from PubChem based on Names

Requirements

pubchempy >= 1.04

pandas

How to Use the script

Download the script and create the list of compound names in a csv file and save it as compounds.csv. Place the input compound list and script in same folder. Run the script with command.

python retrieve_structures.py

The compounds with valid names would result in downloaded .sdf files and the ones with invalid names would be dequed and saved in a file.

About

Download compounds structure from PubChem based on Names

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages