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Fixing README file
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phermosilla committed Mar 8, 2021
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### Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures

This is the official code of the ICRL 2021 paper *Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures*.

### Instalation

Open a docker container with the following command:
Expand All @@ -17,15 +21,25 @@ We already provide a compiled version of the library for the docker container, s

In the following links the different datasets can be downloaded:

Enzymes vs Non-Enzymes:
https://drive.google.com/uc?export=download&id=1KTs5cUYhG60C6WagFp4Pg8xeMgvbLfhB
Extract content in: Datasets/data/ProteinsDD/
Scope 1.75:
https://drive.google.com/uc?export=download&id=1chZAkaZlEBaOcjHQ3OUOdiKZqIn36qar
Extract content in: Datasets/data/HomologyTAPE/
Protein function:
https://drive.google.com/uc?export=download&id=1udP6_90WYkwkvL1LwqIAzf9ibegBJ8rI
Extract content in: Datasets/data/ProtFunct
* **Enzymes vs Non-Enzymes**:

https://drive.google.com/uc?export=download&id=1KTs5cUYhG60C6WagFp4Pg8xeMgvbLfhB

Extract content in: Datasets/data/ProteinsDD/


* **Scope 1.75**:

https://drive.google.com/uc?export=download&id=1chZAkaZlEBaOcjHQ3OUOdiKZqIn36qar

Extract content in: Datasets/data/HomologyTAPE/

* **Protein function**:

https://drive.google.com/uc?export=download&id=1udP6_90WYkwkvL1LwqIAzf9ibegBJ8rI

Extract content in: Datasets/data/ProtFunct


### Train Ennzymes vs Non-Enzymes

Expand Down Expand Up @@ -65,4 +79,17 @@ Execute the following commands to train a network on the task:

To evaluate the trained model execute:

python Test.py --configFile confs/test.ini
python Test.py --configFile confs/test.ini

### Trained models comming soon

### Citation

If you find this code useful please consider citing us:

@article{hermosilla2021ieconv,
title={Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures},
author={Hermosilla, Pedro and Schäfer, Marco and Lang, Matěj and Fackelmann, Gloria and Vázquez, Pere Pau and Kozlíková, Barbora and Krone, Michael and Ritschel, Tobias and Ropinski, Timo},
journal={International Conference on Learning Representations},
year={2021}
}
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