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Dlux804 / McQuade-Chem-ML

Development of easy to use and reproducible ML scripts for chemistry.
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PaDEL-Descriptor #26

Closed qle2 closed 3 years ago

qle2 commented 4 years ago

Describe the feature request I would like to see if PaDEL descriptor can be used as a supplement for descripstatorus, the module we've been using to generate RDKit descriptors.

Describe alternatives you've considered A clear and concise description of any alternative solutions or features you've considered. I would like to see what Padel generates, its calculating speed and how we should add it to our rdkit features.

Additional context Padel's git hub: https://github.com/ECRL/PaDELPy Paper: https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.21707

qle2 commented 4 years ago

Most of Padel's descriptors are different from RDKit's and are more unique but it is much slower than descriptastorus. I executed a code to generate descriptors for the Lipophilicity data overnight and it didn't even finish. I might run it on Onix to see if it's a software problem or a hardware problem.