Hi Greg, We just published a paper with a linear model predicting conformational entropies: https://pubs.acs.org/doi/10.1021/acs.jctc.0c01213 https://github.com/hutchisonlab/molecular-entropies
We built the notebooks on top of RDKit - and of course would like to contribute the descriptor back to RDKit. Is there a contribution guide (e.g., how to structure the code before a pull request)? In particular, this one has a few components that might prove useful as separate calls (e.g., the ring flexibility measure). Thanks, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu twitter: @ghutchis web: https://hutchison.chem.pitt.edu/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
