deeprank

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Improve storage of the epoch data

3

@NicoRenaud Thanks for adding the model IDs. Could you please remove the path? This info is not needed. From: ['/home/deep/projects/deeprank/BM4/1KAC.hdf5', '1KAC_101w'], To: '1KAC_101w'

LilySnow

minor issues about hdf5 files

6

1. Maybe we should not call the pdb file of a model as "native" in the BM4 hdf5 files (e.g., 1E6E.hdf5) and call it "pdb" instead: > In [8]: list(f['1E6E_9w'])...

LilySnow

Feature calculations from PDB

2

As discussed on Friday, we should work out an efficient way to create all the grids. Thanks to Li, for sharing the code for calculating atom pairwise electrostatics and VDW...

ridderl

**Describe the bug** I was unable to pip install deeprank. I tried the stable version with python 3.7 and the development version with python 3.8 (so not all 4 permutations,...

DaniBodor

**Describe the bug** Running `pip install deeprank` I have an issue with the freesasa dependency, see full error below. **Environment:** - OS system: M1 Mac - Version: Monterey 12.4 **Actual...

APJansen