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CDDLeiden / QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
https://cddleiden.github.io/QSPRpred/docs/
MIT License
51 stars 7 forks source link

Update scaffolds.py #3

Closed dehaenw closed 1 year ago

dehaenw commented 1 year ago

added option to make scaffolds according to Bemis and Murcko's paper (different from the native rdkit one). added flag to choose between BM and CSK. Documentation should be provided (by me) to explain the differences.

martin-sicho commented 1 year ago

Many thanks @dehaenw! I merged it into the contrib branch for now where we will integrate it from in the next release :)

dehaenw commented 1 year ago

Thanks a lot! I should also note, before good documentation of the scaffold options are put in place, here is a useful post (by me) to understand the differences between BM's paper and the rdkit implementation: https://github.com/rdkit/rdkit/discussions/6844