LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
SOURSOP.egg-info/PKG-INFO
SOURSOP.egg-info/SOURCES.txt
SOURSOP.egg-info/dependency_links.txt
SOURSOP.egg-info/not-zip-safe
SOURSOP.egg-info/requires.txt
SOURSOP.egg-info/top_level.txt
soursop/__init__.py
soursop/_internal_data.py
soursop/_version.py
soursop/configs.py
soursop/soursop.py
soursop/ssbme.py
soursop/sscoper.py
soursop/ssdata.py
soursop/ssexceptions.py
soursop/sshdx.py
soursop/ssio.py
soursop/ssmutualinformation.py
soursop/ssnmr.py
soursop/sspolymer.py
soursop/sspre.py
soursop/ssprotein.py
soursop/sssampling.py
soursop/sstools.py
soursop/sstrajectory.py
soursop/ssutils.py
soursop/data/SASA_SUMMARY.csv
soursop/data/bbseg2.dat
soursop/data/phi_excluded_volume_tripeptides.pickle
soursop/data/psi_excluded_volume_tripeptides.pickle
soursop/data/cg/cation-pi-1-sigma.csv
soursop/data/cg/cation-pi-2-sigma.csv
soursop/data/cg/fb-hps-sigma.csv
soursop/data/cg/hps-kr-sigma.csv
soursop/data/cg/hps-urry-sigma.csv
soursop/data/cg/kh-sigma.csv
soursop/data/cg/mpipi-gg-sigma.csv
soursop/data/cg/mpipi-recharged-sigma.csv
soursop/data/cg/mpipi-sigma.csv
soursop/data/test_data/all_residues_AA.pdb
soursop/data/test_data/all_residues_AA.xtc
soursop/data/test_data/ctl9_AA.pdb
soursop/data/test_data/ctl9_AA.xtc
soursop/data/test_data/ctl9_AA_reference.pkl
soursop/data/test_data/gs6_AA.dcd
soursop/data/test_data/gs6_AA.pdb
soursop/data/test_data/gs6_AA.xtc
soursop/data/test_data/gs6_AA_reference.pkl
soursop/data/test_data/gs6_distance_map_mean.npy
soursop/data/test_data/gs6_distance_map_std.npy
soursop/data/test_data/gs6_invalid_r1.pdb
soursop/data/test_data/ntl9_AA.pdb
soursop/data/test_data/ntl9_AA.xtc
soursop/data/test_data/ntl9_AA_reference.pkl
soursop/data/test_data/ntl9_distance_map_mean.npy
soursop/data/test_data/ntl9_distance_map_std.npy
soursop/data/test_data/sigA_CG.pdb
soursop/data/test_data/sigA_CG.xtc
soursop/data/test_data/sigA_CG_reference.pkl
soursop/data/test_data/synth_1_CG.pdb
soursop/data/test_data/synth_1_CG.xtc
soursop/data/test_data/synth_1_CG_reference.pkl
soursop/data/test_data/GXG_mpipi/GXG_SASA.csv
soursop/data/test_data/GXG_mpipi/GAG/Rg.out
soursop/data/test_data/GXG_mpipi/GAG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GAG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GAG/__START.pdb
soursop/data/test_data/GXG_mpipi/GAG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GAG/domains.csv
soursop/data/test_data/GXG_mpipi/GAG/lammps.log
soursop/data/test_data/GXG_mpipi/GAG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GAG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GAG/seq.dat
soursop/data/test_data/GXG_mpipi/GCG/Rg.out
soursop/data/test_data/GXG_mpipi/GCG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GCG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GCG/__START.pdb
soursop/data/test_data/GXG_mpipi/GCG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GCG/domains.csv
soursop/data/test_data/GXG_mpipi/GCG/lammps.log
soursop/data/test_data/GXG_mpipi/GCG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GCG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GCG/seq.dat
soursop/data/test_data/GXG_mpipi/GDG/Rg.out
soursop/data/test_data/GXG_mpipi/GDG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GDG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GDG/__START.pdb
soursop/data/test_data/GXG_mpipi/GDG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GDG/domains.csv
soursop/data/test_data/GXG_mpipi/GDG/lammps.log
soursop/data/test_data/GXG_mpipi/GDG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GDG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GDG/seq.dat
soursop/data/test_data/GXG_mpipi/GEG/Rg.out
soursop/data/test_data/GXG_mpipi/GEG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GEG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GEG/__START.pdb
soursop/data/test_data/GXG_mpipi/GEG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GEG/domains.csv
soursop/data/test_data/GXG_mpipi/GEG/lammps.log
soursop/data/test_data/GXG_mpipi/GEG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GEG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GEG/seq.dat
soursop/data/test_data/GXG_mpipi/GFG/Rg.out
soursop/data/test_data/GXG_mpipi/GFG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GFG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GFG/__START.pdb
soursop/data/test_data/GXG_mpipi/GFG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GFG/domains.csv
soursop/data/test_data/GXG_mpipi/GFG/lammps.log
soursop/data/test_data/GXG_mpipi/GFG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GFG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GFG/seq.dat
soursop/data/test_data/GXG_mpipi/GGG/RG.csv
soursop/data/test_data/GXG_mpipi/GGG/RG_mean.csv
soursop/data/test_data/GXG_mpipi/GGG/RG_std.csv
soursop/data/test_data/GXG_mpipi/GGG/Rg.out
soursop/data/test_data/GXG_mpipi/GGG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GGG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GGG/__START.pdb
soursop/data/test_data/GXG_mpipi/GGG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GGG/domains.csv
soursop/data/test_data/GXG_mpipi/GGG/lammps.log
soursop/data/test_data/GXG_mpipi/GGG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GGG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GGG/seq.dat
soursop/data/test_data/GXG_mpipi/GHG/Rg.out
soursop/data/test_data/GXG_mpipi/GHG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GHG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GHG/__START.pdb
soursop/data/test_data/GXG_mpipi/GHG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GHG/domains.csv
soursop/data/test_data/GXG_mpipi/GHG/lammps.log
soursop/data/test_data/GXG_mpipi/GHG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GHG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GHG/seq.dat
soursop/data/test_data/GXG_mpipi/GIG/Rg.out
soursop/data/test_data/GXG_mpipi/GIG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GIG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GIG/__START.pdb
soursop/data/test_data/GXG_mpipi/GIG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GIG/domains.csv
soursop/data/test_data/GXG_mpipi/GIG/lammps.log
soursop/data/test_data/GXG_mpipi/GIG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GIG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GIG/seq.dat
soursop/data/test_data/GXG_mpipi/GKG/Rg.out
soursop/data/test_data/GXG_mpipi/GKG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GKG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GKG/__START.pdb
soursop/data/test_data/GXG_mpipi/GKG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GKG/domains.csv
soursop/data/test_data/GXG_mpipi/GKG/lammps.log
soursop/data/test_data/GXG_mpipi/GKG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GKG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GKG/seq.dat
soursop/data/test_data/GXG_mpipi/GLG/Rg.out
soursop/data/test_data/GXG_mpipi/GLG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GLG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GLG/__START.pdb
soursop/data/test_data/GXG_mpipi/GLG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GLG/domains.csv
soursop/data/test_data/GXG_mpipi/GLG/lammps.log
soursop/data/test_data/GXG_mpipi/GLG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GLG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GLG/seq.dat
soursop/data/test_data/GXG_mpipi/GMG/Rg.out
soursop/data/test_data/GXG_mpipi/GMG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GMG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GMG/__START.pdb
soursop/data/test_data/GXG_mpipi/GMG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GMG/domains.csv
soursop/data/test_data/GXG_mpipi/GMG/lammps.log
soursop/data/test_data/GXG_mpipi/GMG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GMG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GMG/seq.dat
soursop/data/test_data/GXG_mpipi/GNG/Rg.out
soursop/data/test_data/GXG_mpipi/GNG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GNG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GNG/__START.pdb
soursop/data/test_data/GXG_mpipi/GNG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GNG/domains.csv
soursop/data/test_data/GXG_mpipi/GNG/lammps.log
soursop/data/test_data/GXG_mpipi/GNG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GNG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GNG/seq.dat
soursop/data/test_data/GXG_mpipi/GPG/RG.csv
soursop/data/test_data/GXG_mpipi/GPG/RG_mean.csv
soursop/data/test_data/GXG_mpipi/GPG/RG_std.csv
soursop/data/test_data/GXG_mpipi/GPG/Rg.out
soursop/data/test_data/GXG_mpipi/GPG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GPG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GPG/__START.pdb
soursop/data/test_data/GXG_mpipi/GPG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GPG/domains.csv
soursop/data/test_data/GXG_mpipi/GPG/lammps.log
soursop/data/test_data/GXG_mpipi/GPG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GPG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GPG/seq.dat
soursop/data/test_data/GXG_mpipi/GQG/Rg.out
soursop/data/test_data/GXG_mpipi/GQG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GQG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GQG/__START.pdb
soursop/data/test_data/GXG_mpipi/GQG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GQG/domains.csv
soursop/data/test_data/GXG_mpipi/GQG/lammps.log
soursop/data/test_data/GXG_mpipi/GQG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GQG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GQG/seq.dat
soursop/data/test_data/GXG_mpipi/GRG/Rg.out
soursop/data/test_data/GXG_mpipi/GRG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GRG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GRG/__START.pdb
soursop/data/test_data/GXG_mpipi/GRG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GRG/domains.csv
soursop/data/test_data/GXG_mpipi/GRG/lammps.log
soursop/data/test_data/GXG_mpipi/GRG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GRG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GRG/seq.dat
soursop/data/test_data/GXG_mpipi/GSG/Rg.out
soursop/data/test_data/GXG_mpipi/GSG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GSG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GSG/__START.pdb
soursop/data/test_data/GXG_mpipi/GSG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GSG/domains.csv
soursop/data/test_data/GXG_mpipi/GSG/lammps.log
soursop/data/test_data/GXG_mpipi/GSG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GSG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GSG/seq.dat
soursop/data/test_data/GXG_mpipi/GTG/Rg.out
soursop/data/test_data/GXG_mpipi/GTG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GTG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GTG/__START.pdb
soursop/data/test_data/GXG_mpipi/GTG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GTG/domains.csv
soursop/data/test_data/GXG_mpipi/GTG/lammps.log
soursop/data/test_data/GXG_mpipi/GTG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GTG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GTG/seq.dat
soursop/data/test_data/GXG_mpipi/GVG/Rg.out
soursop/data/test_data/GXG_mpipi/GVG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GVG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GVG/__START.pdb
soursop/data/test_data/GXG_mpipi/GVG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GVG/domains.csv
soursop/data/test_data/GXG_mpipi/GVG/lammps.log
soursop/data/test_data/GXG_mpipi/GVG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GVG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GVG/seq.dat
soursop/data/test_data/GXG_mpipi/GWG/Rg.out
soursop/data/test_data/GXG_mpipi/GWG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GWG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GWG/__START.pdb
soursop/data/test_data/GXG_mpipi/GWG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GWG/domains.csv
soursop/data/test_data/GXG_mpipi/GWG/lammps.log
soursop/data/test_data/GXG_mpipi/GWG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GWG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GWG/seq.dat
soursop/data/test_data/GXG_mpipi/GYG/Rg.out
soursop/data/test_data/GXG_mpipi/GYG/SASA_mean.csv
soursop/data/test_data/GXG_mpipi/GYG/SASA_std.csv
soursop/data/test_data/GXG_mpipi/GYG/__START.pdb
soursop/data/test_data/GXG_mpipi/GYG/__traj.xtc
soursop/data/test_data/GXG_mpipi/GYG/domains.csv
soursop/data/test_data/GXG_mpipi/GYG/lammps.log
soursop/data/test_data/GXG_mpipi/GYG/lammps_mpipi-gg.in
soursop/data/test_data/GXG_mpipi/GYG/run_lammps_docker.sh
soursop/data/test_data/GXG_mpipi/GYG/seq.dat
soursop/data/test_data/cap_tests/ACD_start_1.pdb
soursop/data/test_data/cap_tests/ACD_start_10.pdb
soursop/data/test_data/cap_tests/ACE_NH2.pdb
soursop/data/test_data/cap_tests/ACE_NME.pdb
soursop/data/test_data/cap_tests/ACE_NME_multichain.pdb
soursop/data/test_data/cap_tests/ACE_NME_start_at_5.pdb
soursop/data/test_data/cap_tests/ACE_UCAP.pdb
soursop/data/test_data/cap_tests/FOR_NH2.pdb
soursop/data/test_data/cap_tests/FOR_NME.pdb
soursop/data/test_data/cap_tests/FOR_UCAP.pdb
soursop/data/test_data/cap_tests/UCAP_NH2.pdb
soursop/data/test_data/cap_tests/UCAP_NME.pdb
soursop/data/test_data/cap_tests/UCAP_UCAP.pdb
soursop/data/test_data/cap_tests/__START.pdb
soursop/data/test_data/gromacs1chain/top.pdb
soursop/data/test_data/gromacs1chain/traj.xtc
soursop/data/test_data/gromacs2chains/top.pdb
soursop/data/test_data/gromacs2chains/traj.xtc
soursop/data/test_data/pre_data/PRE_109_unweighted.csv
soursop/data/test_data/pre_data/PRE_119_unweighted.csv
soursop/data/test_data/pre_data/PRE_149_unweighted.csv
soursop/data/test_data/pre_data/PRE_61_unweighted.csv
soursop/data/test_data/pre_data/PRE_74_unweighted.csv
soursop/data/test_data/pre_data/PRE_96_unweighted.csv
soursop/data/test_data/sampling_quality/EV/1/__START.pdb
soursop/data/test_data/sampling_quality/EV/1/__traj.xtc
soursop/data/test_data/sampling_quality/EV/2/__START.pdb
soursop/data/test_data/sampling_quality/EV/2/__traj.xtc
soursop/data/test_data/sampling_quality/EV/3/__START.pdb
soursop/data/test_data/sampling_quality/EV/3/__traj.xtc
soursop/data/test_data/sampling_quality/WT/1/__START.pdb
soursop/data/test_data/sampling_quality/WT/1/__traj.xtc
soursop/data/test_data/sampling_quality/WT/2/__START.pdb
soursop/data/test_data/sampling_quality/WT/2/__traj.xtc
soursop/data/test_data/sampling_quality/WT/3/__START.pdb
soursop/data/test_data/sampling_quality/WT/3/__traj.xtc
soursop/data/test_data/swan_trajectories/Ash1.pdb
soursop/data/test_data/swan_trajectories/Ash1.xtc
soursop/data/test_data/swan_trajectories/alpha_syn.pdb
soursop/data/test_data/swan_trajectories/alpha_syn.xtc
soursop/data/test_data/swan_trajectories/helix.pdb
soursop/data/test_data/swan_trajectories/helix.xtc
soursop/plugins/__init__.py
soursop/plugins/sparrow_plugin/__init__.py
soursop/tests/__init__.py
soursop/tests/conftest.py
soursop/tests/test_bugfixes_2_0_3.py
soursop/tests/test_bugfixes_2_0_4.py
soursop/tests/test_caps.py
soursop/tests/test_cg_sasa.py
soursop/tests/test_reference_observables.py
soursop/tests/test_scratchpad.ipynb
soursop/tests/test_soursop.py
soursop/tests/test_ssbme.py
soursop/tests/test_sscoper.py
soursop/tests/test_sshdx.py
soursop/tests/test_ssmutual_information.py
soursop/tests/test_ssnmr.py
soursop/tests/test_ssnmr_extended.py
soursop/tests/test_sspre.py
soursop/tests/test_ssproteins.py
soursop/tests/test_sssampling.py
soursop/tests/test_sstrajectory.py
soursop/tests/test_ssutils.py
soursop/tests/test_swan.py
soursop/tests/test_weights.py
soursop/tests/build_reference/__init__.py
soursop/tests/build_reference/build_references.py