Hetero shuffle and halogen replacement of molecule #RDKit #Chemoinformatics

I posted comparison of rdChemReactions and EditableMol before. In the post I wrote rdChemReaction could not keep position of original molecule. But…. It is due to my wrong query.

Today I checked some function of RDKit. I tried to replace aromatic carbon to nitrogen and replace hydrogen which is attached aromatic carbon to fluorine and checked their position.

The code is below.

Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.

You can see today’s my code keeps geometry both replace aromatic carobon and replace hydrogen to fluorine case.

I would like to learn reaction grammar ASAP. It is very important for chemoirnfomatics!

Advertisement

Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s

This site uses Akismet to reduce spam. Learn how your comment data is processed.

%d bloggers like this: