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Update the license to GPLv3
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taoliu032 authored May 16, 2022
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674 changes: 674 additions & 0 deletions LICENSE

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21 changes: 21 additions & 0 deletions analysisTools.py
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'''
E2EDNA 2.0 - OpenMM Implementation of E2EDNA !
An automated pipeline for simulating DNA aptamers complexed with target ligands (peptide, DNA, RNA or small molecules).
Copyright (C) 2022 Michael Kilgour, Tao Liu and Lena Simine
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <https://www.gnu.org/licenses/>.
'''

# tools for trajectory analysis
from utils import printRecord
import numpy as np
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22 changes: 22 additions & 0 deletions interfaces.py
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'''
E2EDNA 2.0 - OpenMM Implementation of E2EDNA !
An automated pipeline for simulating DNA aptamers complexed with target ligands (peptide, DNA, RNA or small molecules).
Copyright (C) 2022 Michael Kilgour, Tao Liu and Lena Simine
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <https://www.gnu.org/licenses/>.
'''


"""
interfaces for other major software used by E2EDNA
MacroMolecule Builder (MMB)
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24 changes: 13 additions & 11 deletions main.py
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E2EDNA 2.0 - OpenMM Implementation of E2EDNA !
An automated pipeline for simulating DNA aptamers complexed with target ligands (peptide, DNA, RNA or small molecules).
Copyright (C) 2022 Michael Kilgour, Tao Liu and Lena Simine
Copyright 2022 Michael Kilgour, Tao Liu and Lena Simine
Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
http://www.apache.org/licenses/LICENSE-2.0
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.
You should have received a copy of the GNU General Public License
along with this program. If not, see <https://www.gnu.org/licenses/>.
'''

import argparse
import glob
import os
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21 changes: 21 additions & 0 deletions opendna.py
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'''
E2EDNA 2.0 - OpenMM Implementation of E2EDNA !
An automated pipeline for simulating DNA aptamers complexed with target ligands (peptide, DNA, RNA or small molecules).
Copyright (C) 2022 Michael Kilgour, Tao Liu and Lena Simine
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <https://www.gnu.org/licenses/>.
'''

import sys
import glob
import shutil
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21 changes: 21 additions & 0 deletions utils.py
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@@ -1,3 +1,24 @@
'''
E2EDNA 2.0 - OpenMM Implementation of E2EDNA !
An automated pipeline for simulating DNA aptamers complexed with target ligands (peptide, DNA, RNA or small molecules).
Copyright (C) 2022 Michael Kilgour, Tao Liu and Lena Simine
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <https://www.gnu.org/licenses/>.
'''

"""
Utitilies
"""
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