LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
update_local_pip.sh
.circleci/config.yml
pypKa.egg-info/PKG-INFO
pypKa.egg-info/SOURCES.txt
pypKa.egg-info/dependency_links.txt
pypKa.egg-info/entry_points.txt
pypKa.egg-info/requires.txt
pypKa.egg-info/top_level.txt
pypka/__init__.py
pypka/__main__.py
pypka/_version.py
pypka/addHtaut
pypka/addHtaut_CHARMM
pypka/checksites.py
pypka/cleaning.py
pypka/cli.py
pypka/compile.sh
pypka/concurrency.py
pypka/config.py
pypka/constants.py
pypka/ffconverter.py
pypka/formats.py
pypka/log.py
pypka/mc.c
pypka/mc.cpython-35m-x86_64-linux-gnu.so
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pypka/mc.pyx
pypka/mc_setup.py
pypka/molecule.py
pypka/pypka.py
pypka/tautomer.py
pypka/titsite.py
pypka/CHARMM36m/DataBaseT.crg
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pypka/CHARMM36m/DataBaseT_2_AT.siz
pypka/CHARMM36m/DataBaseT_5.siz
pypka/CHARMM36m/DataBaseT_5_AT.siz
pypka/CHARMM36m/DataBaseT_min.siz
pypka/CHARMM36m/DataBaseT_min_AT.siz
pypka/CHARMM36m/DataBaseT_old.crg
pypka/CHARMM36m/DataBaseT_old.siz
pypka/CHARMM36m/README.md
pypka/CHARMM36m/aa.rtp
pypka/CHARMM36m/extend_db.py
pypka/CHARMM36m/ffnonbonded.itp
pypka/CHARMM36m/sts/ASPtau1.st
pypka/CHARMM36m/sts/ASPtau2.st
pypka/CHARMM36m/sts/ASPtau3.st
pypka/CHARMM36m/sts/ASPtau4.st
pypka/CHARMM36m/sts/CTRtau1.st
pypka/CHARMM36m/sts/CTRtau2.st
pypka/CHARMM36m/sts/CTRtau3.st
pypka/CHARMM36m/sts/CTRtau4.st
pypka/CHARMM36m/sts/CYStau1.st
pypka/CHARMM36m/sts/CYStau2.st
pypka/CHARMM36m/sts/CYStau3.st
pypka/CHARMM36m/sts/GLUtau1.st
pypka/CHARMM36m/sts/GLUtau2.st
pypka/CHARMM36m/sts/GLUtau3.st
pypka/CHARMM36m/sts/GLUtau4.st
pypka/CHARMM36m/sts/HIStau1.st
pypka/CHARMM36m/sts/HIStau2.st
pypka/CHARMM36m/sts/LYStau1.st
pypka/CHARMM36m/sts/LYStau2.st
pypka/CHARMM36m/sts/LYStau3.st
pypka/CHARMM36m/sts/NTRtau1.st
pypka/CHARMM36m/sts/NTRtau2.st
pypka/CHARMM36m/sts/NTRtau3.st
pypka/CHARMM36m/sts/TYRtau1.st
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pypka/G54A7/DataBaseT.crg
pypka/G54A7/DataBaseT.siz
pypka/G54A7/DataBaseT_15.siz
pypka/G54A7/DataBaseT_2.siz
pypka/G54A7/DataBaseT_5.siz
pypka/G54A7/DataBaseT_min.siz
pypka/G54A7/DataBaseT_old.siz
pypka/G54A7/DataBaseT_zero.siz
pypka/G54A7/c612_radius.py
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pypka/G54A7/ffG53a6pHnb.itp
pypka/G54A7/ffG54a7pHt.rtp
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pypka/G54A7/sts/ASPtau3.st
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pypka/G54A7/sts/CTRtau1.st
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pypka/G54A7/sts/CTRtau3.st
pypka/G54A7/sts/CTRtau4.st
pypka/G54A7/sts/CYStau1.st
pypka/G54A7/sts/CYStau2.st
pypka/G54A7/sts/CYStau3.st
pypka/G54A7/sts/GLUtau1.st
pypka/G54A7/sts/GLUtau2.st
pypka/G54A7/sts/GLUtau3.st
pypka/G54A7/sts/GLUtau4.st
pypka/G54A7/sts/HIStau1.st
pypka/G54A7/sts/HIStau2.st
pypka/G54A7/sts/LYStau1.st
pypka/G54A7/sts/LYStau2.st
pypka/G54A7/sts/LYStau3.st
pypka/G54A7/sts/NTRtau1.st
pypka/G54A7/sts/NTRtau2.st
pypka/G54A7/sts/NTRtau3.st
pypka/G54A7/sts/PJXtau1.st
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pypka/G54A7/sts/SERtau1.st
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pypka/G54A7/sts/SERtau3.st
pypka/G54A7/sts/THRtau1.st
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pypka/G54A7/sts/TYRtau1.st
pypka/G54A7/sts/TYRtau2.st
pypka/G54A7/sts_old/ACAall.st
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pypka/G54A7/sts_old/ACAtau2.st
pypka/G54A7/sts_old/ACAtau3.st
pypka/G54A7/sts_old/ACAtau4.st
pypka/G54A7/sts_old/ARGall.st
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pypka/G54A7/sts_old/ARGtau2.st
pypka/G54A7/sts_old/ARGtau3.st
pypka/G54A7/sts_old/ARGtau4.st
pypka/G54A7/sts_old/ASPall.st
pypka/G54A7/sts_old/ASPtau1.st
pypka/G54A7/sts_old/ASPtau2.st
pypka/G54A7/sts_old/ASPtau3.st
pypka/G54A7/sts_old/ASPtau4.st
pypka/G54A7/sts_old/BALtau1.st
pypka/G54A7/sts_old/BALtau2.st
pypka/G54A7/sts_old/BALtau3.st
pypka/G54A7/sts_old/CLall.st
pypka/G54A7/sts_old/CLtau1.st
pypka/G54A7/sts_old/CLtau2.st
pypka/G54A7/sts_old/CTALAall.st
pypka/G54A7/sts_old/CTALAtau1.st
pypka/G54A7/sts_old/CTALAtau2.st
pypka/G54A7/sts_old/CTALAtau3.st
pypka/G54A7/sts_old/CTALAtau4.st
pypka/G54A7/sts_old/CTRtau1.st
pypka/G54A7/sts_old/CTRtau2.st
pypka/G54A7/sts_old/CTRtau3.st
pypka/G54A7/sts_old/CTRtau4.st
pypka/G54A7/sts_old/CYSall.st
pypka/G54A7/sts_old/CYStau1.st
pypka/G54A7/sts_old/CYStau2.st
pypka/G54A7/sts_old/CYStau3.st
pypka/G54A7/sts_old/DAtau1.st
pypka/G54A7/sts_old/DAtau2.st
pypka/G54A7/sts_old/DXtau1.st
pypka/G54A7/sts_old/DXtau2.st
pypka/G54A7/sts_old/GLUall.st
pypka/G54A7/sts_old/GLUtau1.st
pypka/G54A7/sts_old/GLUtau2.st
pypka/G54A7/sts_old/GLUtau3.st
pypka/G54A7/sts_old/GLUtau4.st
pypka/G54A7/sts_old/HEMall.st
pypka/G54A7/sts_old/HIStau1.st
pypka/G54A7/sts_old/HIStau2.st
pypka/G54A7/sts_old/LYSall.st
pypka/G54A7/sts_old/LYStau1.st
pypka/G54A7/sts_old/LYStau2.st
pypka/G54A7/sts_old/LYStau3.st
pypka/G54A7/sts_old/MTYtau1.st
pypka/G54A7/sts_old/MTYtau2.st
pypka/G54A7/sts_old/NTALAall.st
pypka/G54A7/sts_old/NTALAtau1.st
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pypka/G54A7/sts_old/NTALAtau3.st
pypka/G54A7/sts_old/NTPROall.st
pypka/G54A7/sts_old/NTPROtau1.st
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pypka/G54A7/sts_old/NTRtau1.st
pypka/G54A7/sts_old/NTRtau2.st
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pypka/G54A7/sts_old/OLAall.st
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pypka/G54A7/sts_old/PAtau4.st
pypka/G54A7/sts_old/PDtau1.st
pypka/G54A7/sts_old/PDtau2.st
pypka/G54A7/sts_old/PDtau3.st
pypka/G54A7/sts_old/PDtau4.st
pypka/G54A7/sts_old/PIXtau1.st
pypka/G54A7/sts_old/PIXtau2.st
pypka/G54A7/sts_old/PIXtau3.st
pypka/G54A7/sts_old/PIXtau4.st
pypka/G54A7/sts_old/PIXtau5.st
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pypka/G54A7/sts_old/SERtau3.st
pypka/G54A7/sts_old/THRtau1.st
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pypka/G54A7/sts_old/TYRall.st
pypka/G54A7/sts_old/TYRtau1.st
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