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remove some old deeprank-cnn references
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Coos Baakman committed Apr 18, 2023
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# DeepRank
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### Contents

- [Overview](#overview)
- [Installation](#installation)
- [Quick Tutorial](#Tutorial)
- [Documentation](https://deeprank.readthedocs.io/)
- [License](./LICENSE)
- [Issues & Contributing](#Issues-and-Contributing)

## Overview
![alt-text](./pics/deeprankv.2.0.png)

DeepRank is a general, configurable deep learning framework for predicting pathogenicity of missense variants using 3D convolutional neural networks (CNNs).
DeepRank-mut is a general, configurable deep learning framework for predicting pathogenicity of missense variants using 3D convolutional neural networks (CNNs).

DeepRank contains useful APIs for pre-processing protein structural data, computing features for atoms/residues surrounding the missense variant, as well as training and testing CNN models.
DeepRank-mut contains useful APIs for pre-processing protein structural data, computing features for atoms/residues surrounding the missense variant,
as well as training and testing CNN models.

#### Features:

Expand All @@ -29,23 +23,17 @@ DeepRank contains useful APIs for pre-processing protein structural data, comput
- Flexible definition of new features
- 3D grid feature mapping
- Efficient data storage in HDF5 format
- Support both classification and regression (based on PyTorch)

## Installation

DeepRank requires a Python version 3.7 or 3.8 on Linux and MacOS.

#### Stable Release

DeepRank is available in stable releases on [PyPI](https://pypi.org/project/deeprank/):
- Install the module `pip install deeprank`

#### Development Version

You can also install the under development source code from the branch `development`

- Clone the repository `git clone --branch development https://github.com/DeepRank/DeepRank_VariantEffect-Pred.git`
- Go there `cd deeprank`
- Clone the repository `git clone --branch development https://github.com/DeepRank/DeepRank-mut.git`
- Go there `cd deeprank-mut`
- Install the package `pip install -e ./`

To check if installation is successful, you can run a test
Expand All @@ -55,14 +43,15 @@ To check if installation is successful, you can run a test

## Tutorial

We give here the tutorial like introduction to the DeepRank machinery. More informatoin can be found in the documentation <http://deeprank.readthedocs.io/en/latest/>. We quickly illsutrate here the two main steps of Deeprank:
We give here the tutorial like introduction to the DeepRank machinery. We quickly illsutrate here the two main steps of Deeprank-mut:

- the generation of the data
- running deep leaning experiments.

### A . Generate the data set (using MPI)

The generation of the data require only require PDBs files of decoys and their native and the PSSM if needed. All the features/targets and mapped features onto grid points will be auomatically calculated and store in a HDF5 file.
The generation of the data require only require PDBs files of decoys and their native and the PSSM if needed.
All the features/targets and mapped features onto grid points will be auomatically calculated and store in a HDF5 file.

```python
from deeprank.models.variant import *
Expand All @@ -73,7 +62,7 @@ from deeprank.models.environment import Environment

comm = MPI.COMM_WORLD

# let's put this sample script in the test folder, so the working path will be deeprank/test/
# let's put this sample script in the test folder, so the working path will be ./test/
# name of the hdf5 to generate
hdf5_path = '1ak4.hdf5'

Expand Down Expand Up @@ -186,6 +175,6 @@ We then create a `NeuralNet` instance that takes the dataset as input argument.

## Issues and Contributing

If you have questions or find a bug, please report the issue in the [Github issue channel](https://github.com/DeepRank/deeprank/issues).
If you have questions or find a bug, please report the issue in the [Github issue channel](https://github.com/DeepRank/deeprank-mut/issues).

If you want to change or further develop DeepRank code, please check the [Developer Guideline](./developer_guideline.md) to see how to conduct further development.
If you want to change or further develop DeepRank-mut code, please check the [Developer Guideline](./developer_guideline.md) to see how to conduct further development.

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