AUTHORS.md
CITATION.cff
GOVERNANCE.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
src/.gitignore
src/fairmd/__init__.py
src/fairmd/lipids/__init__.py
src/fairmd/lipids/_base.py
src/fairmd/lipids/_version.py
src/fairmd/lipids/analyze.py
src/fairmd/lipids/api.py
src/fairmd/lipids/core.py
src/fairmd/lipids/databankio.py
src/fairmd/lipids/experiment.py
src/fairmd/lipids/molecules.py
src/fairmd/lipids/quality.py
src/fairmd/lipids/utils.py
src/fairmd/lipids/analib/__init__.py
src/fairmd/lipids/analib/analyze_nmrpca.py
src/fairmd/lipids/analib/databankop.py
src/fairmd/lipids/analib/formfactor.py
src/fairmd/lipids/analib/maicos.py
src/fairmd/lipids/auxiliary/__init__.py
src/fairmd/lipids/auxiliary/jsonEncoders.py
src/fairmd/lipids/auxiliary/mollib.py
src/fairmd/lipids/auxiliary/opconvertor.py
src/fairmd/lipids/auxiliary/routines.py
src/fairmd/lipids/bin/__init__.py
src/fairmd/lipids/bin/add_simulation.py
src/fairmd/lipids/bin/compute_databank.py
src/fairmd/lipids/bin/evaluate_quality.py
src/fairmd/lipids/bin/initialize_data.py
src/fairmd/lipids/bin/make_ranking.py
src/fairmd/lipids/bin/match_experiments.py
src/fairmd/lipids/data/ToyData/.gitignore
src/fairmd/lipids/data/ToyData/Molecules/membrane/BOG/metadata.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/BOG/naming.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/CHOL/mappingCHOLESTEROLlipid14.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/CHOL/metadata.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/DPPC/mappingDPPCberger.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/DPPC/metadata.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPC/mappingPOPCcharmm.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPC/mappingPOPClipid14.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPC/metadata.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPE/mappingPOPEGROMOS43A1-S3.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPE/mappingPOPEcharmm.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPE/mappingPOPEcharmmDrude1.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/POPE/metadata.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/TOCL/mappingTOCLcharmm.yaml
src/fairmd/lipids/data/ToyData/Molecules/membrane/TOCL/metadata.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/CLA/mappingCL.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/SOD/mappingNA.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/SOD/mappingSOD.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/SOL/mappingSPCwater.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/SOL/mappingSWM4water.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/SOL/mappingTIP3PCHARMMgui.yaml
src/fairmd/lipids/data/ToyData/Molecules/solution/SOL/mappingwaterlipid14.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa0/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa0/md.gro
src/fairmd/lipids/data/ToyData/Simulations.1/aa0/md.tpr
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src/fairmd/lipids/data/ToyData/Simulations.1/aa1/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa2/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa3/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa4/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa5/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.1/aa5/cut.xtc
src/fairmd/lipids/data/ToyData/Simulations.1/aa5/step3_charmm2omm.psf
src/fairmd/lipids/data/ToyData/Simulations.2/aa0/DPPCOrderParameters.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa0/FormFactor.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa0/LipidDensity.json
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src/fairmd/lipids/data/ToyData/Simulations.2/aa0/TotalDensity.json
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src/fairmd/lipids/data/ToyData/Simulations.2/aa0/apl.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa0/eq_times.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/FormFactor.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/FormFactorQuality.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/LipidDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/POPCOrderParameters.json
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src/fairmd/lipids/data/ToyData/Simulations.2/aa1/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/SYSTEM_quality.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/TotalDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/WaterDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/apl.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa1/eq_times.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa2/CHOLOrderParameters.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa2/FormFactor.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa2/LipidDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa2/POPCOrderParameters.json
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src/fairmd/lipids/data/ToyData/Simulations.2/aa3/README.yaml
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src/fairmd/lipids/data/ToyData/Simulations.2/aa4/FormFactor.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa4/LipidDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa4/POPEOrderParameters.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa4/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.2/aa4/TotalDensity.json
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src/fairmd/lipids/data/ToyData/Simulations.2/aa4/apl.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa4/eq_times.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa4/thickness.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa5/FormFactor.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa5/LipidDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa5/README.yaml
src/fairmd/lipids/data/ToyData/Simulations.2/aa5/TotalDensity.json
src/fairmd/lipids/data/ToyData/Simulations.2/aa5/WaterDensity.json
src/fairmd/lipids/data/ToyData/info/info566.yaml
src/fairmd/lipids/data/ToyData/info/info566_uf.yaml
src/fairmd/lipids/data/ToyData/lipid_json_buildH/Berger_DPPC.json
src/fairmd/lipids/data/ToyData/lipid_json_buildH/GROMOS43A1-S3_POPE.json
src/fairmd/lipids/ipylib/__init__.py
src/fairmd/lipids/ipylib/plottings.py
src/fairmd/lipids/schema_validation/__init__.py
src/fairmd/lipids/schema_validation/engines.py
src/fairmd/lipids/schema_validation/validate_info_dict.py
src/fairmd/lipids/schema_validation/validate_yaml.py
src/fairmd/lipids/schema_validation/schema/READMEexplanations.yaml
src/fairmd/lipids/schema_validation/schema/experiment_schema.json
src/fairmd/lipids/schema_validation/schema/experiment_template.yaml
src/fairmd/lipids/schema_validation/schema/info_template.yaml
src/fairmd/lipids/schema_validation/schema/info_yml_schema.json
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src/fairmd/lipids/schema_validation/schema/readme_yaml_schema.json
src/fairmd_lipids.egg-info/PKG-INFO
src/fairmd_lipids.egg-info/SOURCES.txt
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