search

XinhaoLi74 / SmilesPE

SMILES Pair Encoding: A data-driven substructure representation of chemicals
https://xinhaoli74.github.io/SmilesPE/
Apache License 2.0
177 stars 30 forks source link

Implementation of BRICS, Bemis-Murcko substructures #13

Open hyojin0912 opened 2 years ago

hyojin0912 commented 2 years ago

Hello, thanks for your nice research and package management.

By the way, is there are any ipynb or code for comparing with BRICS, Bemis-Murcko substructures? (Paper Figure 5 related)

Thanks