Re: [Rdkit-discuss] RDKit - contributing conformational entropy descriptor

Hi Geoff, Congrats to you and co-authors on the paper and thanks for offering to contribute to the RDKit. Given the dependence on py_rdl, this probably isn't currently a good match for the core RDKit (we try to minimize adding additional external dependencies), but it would be great to have it av

[Rdkit-discuss] RDKit - contributing conformational entropy descriptor

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 t