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jeffrichardchemistry / pyCheckmol

Application for detecting functional groups of a molecules.
GNU General Public License v3.0
9 stars 5 forks source link

I want to know the detail about functional groups #2

Open pjc12345678 opened 3 weeks ago

pjc12345678 commented 3 weeks ago

brilliant your work. but I notice the main work(logic) may in the 'checkmol' which in the bin directory. I can't open it! how could I know the code? thank you very much !!!!!

jeffrichardchemistry commented 3 weeks ago

Checkmol is actually compiled code and should be used via CLI.

A few days ago we developed another package to perform the same "match" task purely in python, this package can be downloaded directly from pypi. 

pip3 install fgfinder

Follow the project link

In FGFinder there are 265 matching groups and the SMARTS used can be shown, as well as the name of each group. image

I hope this can help you.