Dear Experts,

I am trying to figure out a way to exclude entries which contain heavy
atoms (13C, 2H, 3H, etc), from a SD file (which has close to two thousand
entries) and write an updated file with the remaining entries.

I do understand how to read/write SD files using rdkit.

What I do understand is how to detect entries with heavy isotopes: Is there
an efficient and correct way of achieving this using rdkit?

Milinda Samaraweera
Check out the vibrant tech community on one of the world's most
engaging tech sites,!
Rdkit-discuss mailing list

Reply via email to