.gitignore
.gitmodules
CITATION.cff
LICENSE
README.md
TOC.png
basic_usage.py
example_usage.py
pyproject.toml
requirements.txt
setup.cfg
setup.py
.github/workflows/python-publish.yml
data/lle/calculated/lle_results.xlsx
data/lle/calculated/ucst_values.xlsx
data/sle/README.md
data/sle/table_params.xlsx
data/sle/calculated/sle_results_PVA_alternatives.xlsx
data/sle/calculated/sle_results_PVP_alternatives.xlsx
data/sle/calculated/sle_results_REF.xlsx
data/sle/calculated/statistics/PVA_alternatives/calc_vs_exp.xlsx
data/sle/calculated/statistics/PVA_alternatives/components.xlsx
data/sle/calculated/statistics/PVA_alternatives/systems.xlsx
data/sle/calculated/statistics/PVP_alternatives/calc_vs_exp.xlsx
data/sle/calculated/statistics/PVP_alternatives/components.xlsx
data/sle/calculated/statistics/PVP_alternatives/systems.xlsx
data/sle/calculated/statistics/REF/calc_vs_exp.xlsx
data/sle/calculated/statistics/REF/components.xlsx
data/sle/calculated/statistics/REF/systems.xlsx
data/sle/calculated/statistics/REF/total.xlsx
data/sle/experimental/GSF_PVPK12.dat
data/sle/experimental/GSF_PVPK25.dat
data/sle/experimental/GSF_PVPK30.dat
data/sle/experimental/GSF_PVPVAc64.dat
data/sle/experimental/IBP_EUD.dat
data/sle/experimental/IBP_PLGA50.dat
data/sle/experimental/IBP_PLGA75.dat
data/sle/experimental/IBP_PVA.dat
data/sle/experimental/IBP_PVPK12.dat
data/sle/experimental/IMC_EUD.dat
data/sle/experimental/IMC_PLGA50.dat
data/sle/experimental/IMC_PLGA75.dat
data/sle/experimental/IMC_PVA.dat
data/sle/experimental/IMC_PVPK12.dat
data/sle/experimental/IMC_PVPVAc64.dat
data/sle/experimental/NIF_PVPK12.dat
data/sle/experimental/NIF_PVPK25.dat
data/sle/experimental/NIF_PVPK30.dat
data/sle/experimental/NIF_PVPVAc64.dat
data/sle/experimental/NPX_EUD.dat
data/sle/experimental/NPX_PLGA50.dat
data/sle/experimental/NPX_PLGA75.dat
data/sle/experimental/NPX_PVA.dat
data/sle/experimental/NPX_PVPK12.dat
data/sle/experimental/NPX_PVPK25.dat
data/sle/experimental/NPX_PVPK30.dat
data/sle/experimental/NPX_PVPVAc64.dat
data/sle/experimental/PCM_EUD.dat
data/sle/experimental/PCM_PLGA50.dat
data/sle/experimental/PCM_PLGA75.dat
data/sle/experimental/PCM_PVPK12.dat
data/sle/experimental/PCM_PVPK30.dat
data/sle/experimental/PCM_PVPVAc64.dat
data/sle/experimental/SIM_PDL.dat
data/sle/experimental/SIM_PLGA50.dat
docs/README_pypi.md
profiles/Gaussian_input_cosmo.gjf
profiles/Gaussian_input_optimization.gjf
profiles/_import_methods/DirectImport/README.md
profiles/_import_methods/DirectImport/import_profiles.py
profiles/_import_methods/DirectImport/include/COSMO_SAC/COSMO.hpp
profiles/_import_methods/DirectImport/include/COSMO_SAC/profile_db.hpp
profiles/_import_methods/DirectImport/include/COSMO_SAC/util.hpp
profiles/_import_methods/DirectImport/profiles/complist.txt
profiles/_import_methods/DirectImport/profiles/pharmaceuticals/SIM.sigma
profiles/_import_methods/DirectImport/profiles/polymers/PLGA50.sigma
profiles/_import_methods/DirectImport/profiles/sigma3/PLGA50.sigma
profiles/_import_methods/DirectImport/profiles/sigma3/SIM.sigma
profiles/_import_methods/DirectImport/src/main.cpp
profiles/_import_methods/DirectImport/src/pybind11_interface.cxx
profiles/_import_methods/UD/complist.txt
profiles/_import_methods/UD/complist.xlsx
profiles/_import_methods/UD/xlsx_to_txt.py
profiles/_import_methods/UD/sigma3/CBZ.sigma
profiles/_import_methods/UD/sigma3/EUD.sigma
profiles/_import_methods/UD/sigma3/GSF.sigma
profiles/_import_methods/UD/sigma3/IBP.sigma
profiles/_import_methods/UD/sigma3/IMC.sigma
profiles/_import_methods/UD/sigma3/NIF.sigma
profiles/_import_methods/UD/sigma3/NPX.sigma
profiles/_import_methods/UD/sigma3/PCM.sigma
profiles/_import_methods/UD/sigma3/PDL.sigma
profiles/_import_methods/UD/sigma3/PLGA50.sigma
profiles/_import_methods/UD/sigma3/PLGA75.sigma
profiles/_import_methods/UD/sigma3/PVA.sigma
profiles/_import_methods/UD/sigma3/PVPK12.sigma
profiles/_import_methods/UD/sigma3/PVPK25.sigma
profiles/_import_methods/UD/sigma3/PVPK30.sigma
profiles/_import_methods/UD/sigma3/PVPVAc64.sigma
profiles/_import_methods/UD/sigma3/RBV.sigma
profiles/_import_methods/UD/sigma3/SIM.sigma
profiles/_import_methods/UD/sigma3/TBA.sigma
profiles/_import_methods/UD/sigma3/VST.sigma
profiles/polymers/to_sigma_poly.py
profiles/polymers/to_sigma_validation_data.zip
profiles/polymers/cosmo/EUD_st-4mer.cosmo
profiles/polymers/cosmo/PDL_st-3mer.cosmo
profiles/polymers/cosmo/PLGA_st-4mer.cosmo
profiles/polymers/cosmo/PVA_at-3mer.cosmo
profiles/polymers/cosmo/PVA_at-5mer-mmrr.cosmo
profiles/polymers/cosmo/PVA_at-5mer-rmrm.cosmo
profiles/polymers/cosmo/PVA_at-5mer-wo1OH.cosmo
profiles/polymers/cosmo/PVA_it-3mer.cosmo
profiles/polymers/cosmo/PVA_st-3mer.cosmo
profiles/polymers/cosmo/PVPVAc_st-4mer.cosmo
profiles/polymers/cosmo/PVP_it-3mer.cosmo
profiles/polymers/cosmo/PVP_st-3mer.cosmo
profiles/polymers/cosmo/PVP_st-5mer.cosmo
profiles/polymers/sigma/EUD.sigma
profiles/polymers/sigma/PDL.sigma
profiles/polymers/sigma/PLGA50.sigma
profiles/polymers/sigma/PLGA75.sigma
profiles/polymers/sigma/PVA.sigma
profiles/polymers/sigma/PVPK12.sigma
profiles/polymers/sigma/PVPK25.sigma
profiles/polymers/sigma/PVPK30.sigma
profiles/polymers/sigma/PVPVAc64.sigma
profiles/polymers/sigma/PVA_alternatives/PVA_at-5mer-rmrm.sigma
profiles/polymers/sigma/PVA_alternatives/PVA_at-5mer-wo1OH.sigma
profiles/polymers/sigma/PVA_alternatives/PVA_at_5mer-mmrr.sigma
profiles/polymers/sigma/PVA_alternatives/PVA_it-3mer.sigma
profiles/polymers/sigma/PVA_alternatives/PVA_st-3mer.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK12_it-3mer.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK12_st-5mer.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK12_st-mol1.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK12_st-mol2.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK12_st-mol3.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK25_it-3mer.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK25_st-5mer.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK30_it-3mer.sigma
profiles/polymers/sigma/PVP_alternatives/PVPK30_st-5mer.sigma
profiles/polymers/xyz/EUD_st-4mer.xyz
profiles/polymers/xyz/PDL_st-3mer.xyz
profiles/polymers/xyz/PLGA_st-4mer.xyz
profiles/polymers/xyz/PVA_at-3mer.xyz
profiles/polymers/xyz/PVA_at-5mer-mmrr.xyz
profiles/polymers/xyz/PVA_at-5mer-rmrm.xyz
profiles/polymers/xyz/PVA_at-5mer-wo1OH.xyz
profiles/polymers/xyz/PVA_it-3mer.xyz
profiles/polymers/xyz/PVA_st-3mer.xyz
profiles/polymers/xyz/PVPK12_st-mol1.xyz
profiles/polymers/xyz/PVPK12_st-mol2.xyz
profiles/polymers/xyz/PVPK12_st-mol3.xyz
profiles/polymers/xyz/PVPVAc_st-4mer.xyz
profiles/polymers/xyz/PVP_it-3mer.xyz
profiles/polymers/xyz/PVP_st-3mer.xyz
profiles/polymers/xyz/PVP_st-5mer.xyz
src/install_cosmosac.md
src/cosmopharm/__init__.py
src/cosmopharm/components.py
src/cosmopharm/version.py
src/cosmopharm.egg-info/PKG-INFO
src/cosmopharm.egg-info/SOURCES.txt
src/cosmopharm.egg-info/dependency_links.txt
src/cosmopharm.egg-info/requires.txt
src/cosmopharm.egg-info/top_level.txt
src/cosmopharm/actmodels/__init__.py
src/cosmopharm/actmodels/actmodel.py
src/cosmopharm/actmodels/cosmo.py
src/cosmopharm/equilibrium/__init__.py
src/cosmopharm/equilibrium/lle.py
src/cosmopharm/equilibrium/sle.py
src/cosmopharm/utils/__init__.py
src/cosmopharm/utils/convert.py
src/cosmopharm/utils/helpers.py
src/cosmopharm/utils/lle_scanner.py
src/cosmopharm/utils/spacing.py