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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 | ||
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||
# 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 | ||
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__version__ = '0.3.5' |
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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 | ||
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||
# 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 | ||
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import logging | ||
logger = logging.getLogger('pypef.dca.dca_run') | ||
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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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# -*- 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 | ||
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||
# 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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# -*- 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, 128–135 | ||
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, 1582–1584 | ||
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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# -*- 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 | ||
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# docstring for argument parsing using docopts | ||
""" | ||
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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 | ||
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||
import os | ||
from os import listdir | ||
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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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# -*- 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 | ||
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||
""" | ||
Main modules for regression/ML including feature generation | ||
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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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|
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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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|
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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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Original file line number | Diff line number | Diff line change |
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|
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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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Original file line number | Diff line number | Diff line change |
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|
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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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|
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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 | ||
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""" | ||
Modules for making prediction files | ||
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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 | ||
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# 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 | ||
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import logging | ||
logger = logging.getLogger('pypef.utils.sto2a2m') | ||
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