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11 changes: 3 additions & 8 deletions pypef/__init__.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution


__version__ = '0.3.5'
10 changes: 3 additions & 7 deletions pypef/dca/dca_run.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

import logging
logger = logging.getLogger('pypef.dca.dca_run')
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12 changes: 4 additions & 8 deletions pypef/dca/gremlin_inference.py
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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
# Created on 17 May 2023
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Code taken from GREMLIN repository available at https://github.com/sokrypton/GREMLIN_CPP/
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10 changes: 3 additions & 7 deletions pypef/dca/hybrid_model.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

# Contains Python code used for the approach presented in our 'hybrid modeling' paper
# Preprint available at: https://doi.org/10.1101/2022.06.07.495081
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14 changes: 5 additions & 9 deletions pypef/dca/plmc_encoding.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Contains Python code used for the approach presented in our 'hybrid modeling' paper
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References:
[1] Hopf, T. A., Ingraham, J. B., Poelwijk, F.J., Schärfe, C.P.I., Springer, M., Sander, C., & Marks, D. S.
Mutation effects predicted from sequence co-variation.
Nature Biotechnology, 35, 2017, 128135
Nature Biotechnology, 35, 2017, 128-135
https://doi.org/10.1038/nbt.3769
[2] Hopf T. A., Green A. G., Schubert B., et al.
The EVcouplings Python framework for coevolutionary sequence analysis.
Bioinformatics 35, 2019, 15821584
Bioinformatics 35, 2019, 1582-1584
https://doi.org/10.1093/bioinformatics/bty862
[3] Ekeberg, M., Lövkvist, C., Lan, Y., Weigt, M., & Aurell, E.
Improved contact prediction in proteins: Using pseudolikelihoods to infer Potts models.
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11 changes: 3 additions & 8 deletions pypef/main.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution


# docstring for argument parsing using docopts
"""
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10 changes: 3 additions & 7 deletions pypef/ml/ml_run.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

import os
from os import listdir
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10 changes: 3 additions & 7 deletions pypef/ml/parallelization.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Validation modules from regression.py for AAindex-based encoding
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10 changes: 3 additions & 7 deletions pypef/ml/regression.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Main modules for regression/ML including feature generation
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10 changes: 3 additions & 7 deletions pypef/utils/directed_evolution.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Modules for performing random evolution walks
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10 changes: 3 additions & 7 deletions pypef/utils/learning_test_sets.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Modules for creating training and test sets
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10 changes: 3 additions & 7 deletions pypef/utils/low_n_mutation_extrapolation.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

import os
import random
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10 changes: 3 additions & 7 deletions pypef/utils/performance.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

import warnings
import numpy as np
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10 changes: 3 additions & 7 deletions pypef/utils/plot.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

import os
import numpy as np
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10 changes: 3 additions & 7 deletions pypef/utils/prediction_sets.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

"""
Modules for making prediction files
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10 changes: 3 additions & 7 deletions pypef/utils/sto2a2m.py
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# -*- coding: utf-8 -*-
# Created on 05 October 2020
# @authors: Niklas Siedhoff, Alexander-Maurice Illig
# @contact: <n.siedhoff@biotec.rwth-aachen.de>
# @contact: <niklas[email protected]>
# PyPEF - Pythonic Protein Engineering Framework
# Released under Creative Commons Attribution-NonCommercial 4.0 International Public License (CC BY-NC 4.0)
# https://github.com/niklases/PyPEF
# Licensed under Creative Commons Attribution-ShareAlike 4.0 International Public License (CC BY-SA 4.0)
# For more information about the license see https://creativecommons.org/licenses/by-nc/4.0/legalcode

# PyPEF – An Integrated Framework for Data-Driven Protein Engineering
# Journal of Chemical Information and Modeling, 2021, 61, 3463-3476
# https://doi.org/10.1021/acs.jcim.1c00099
# Niklas E. Siedhoff1,§, Alexander-Maurice Illig1,§, Ulrich Schwaneberg1,2, Mehdi D. Davari1,*
# 1Institute of Biotechnology, RWTH Aachen University, Worringer Weg 3, 52074 Aachen, Germany
# 2DWI-Leibniz Institute for Interactive Materials, Forckenbeckstraße 50, 52074 Aachen, Germany
# *Corresponding author
# §Equal contribution

import logging
logger = logging.getLogger('pypef.utils.sto2a2m')
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