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DeepRank
This repository has been integrated in https://github.com/DeepRank/deeprank2
Many details are still missing from this part. We should make sure to provide enough details so that the results are reproducible.
It does not make much sense to have one grid for each chain. We care about the interactions between atoms no matter to which chain an atom belongs to. This...
Smina atom types: see Table S1 in: Ragoza, Matthew, et al. "Protein–ligand scoring with convolutional neural networks." Journal of chemical information and modeling 57.4 (2017): 942-957.
Create a picture that represents the overall architecture. Put it in supp matt
**Is your feature request related to a problem? Please describe.** In `deeprank.learn.modelGenerator` (and, sequentially, in all generated models like `deeprank.lean.model3d ` and ` deeprank.lean.model2d `) in the `_get_conv_output` function, the...
