Skip to main content

Questions tagged [rdkit]

The tag has no usage guidance.

1 question with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
1 vote
0 answers
195 views

From SMILE get Amber force in Python

I have a list of SMILES of small molecules and I want to be able to simulate these molecules with an Amber force field in Python. Currently, I use RDkit to convert the smile into a PDB file: ...
Anton B's user avatar
  • 11