LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
moleculekit/__init__.py
moleculekit/align.py
moleculekit/bondguesser.py
moleculekit/config.py
moleculekit/dihedral.py
moleculekit/home.py
moleculekit/logging.ini
moleculekit/molecule.py
moleculekit/periodictable.py
moleculekit/pymolgraphics.py
moleculekit/rcsb.py
moleculekit/rdkitintegration.py
moleculekit/readers.py
moleculekit/util.py
moleculekit/version.py
moleculekit/viewer.py
moleculekit/vmd_wrapper
moleculekit/vmdgraphics.py
moleculekit/vmdviewer.py
moleculekit/writers.py
moleculekit.egg-info/PKG-INFO
moleculekit.egg-info/SOURCES.txt
moleculekit.egg-info/dependency_links.txt
moleculekit.egg-info/not-zip-safe
moleculekit.egg-info/requires.txt
moleculekit.egg-info/top_level.txt
moleculekit/atomselect/__init__.py
moleculekit/atomselect/analyze.py
moleculekit/atomselect/atomselect.py
moleculekit/atomselect/languageparser.py
moleculekit/atomselect_utils/atomselect_utils.cpp
moleculekit/atomselect_utils/atomselect_utils.pyx
moleculekit/bondguesser_utils/bondguesser_utils.cpp
moleculekit/bondguesser_utils/bondguesser_utils.pyx
moleculekit/distance_utils/distance_utils.cpp
moleculekit/interactions/__init__.py
moleculekit/interactions/interactions.py
moleculekit/interactions/cationpi/cationpi.cpp
moleculekit/interactions/cationpi/cationpi.pyx
moleculekit/interactions/hbonds/hbonds.cpp
moleculekit/interactions/hbonds/hbonds.pyx
moleculekit/interactions/pipi/pipi.cpp
moleculekit/interactions/pipi/pipi.pyx
moleculekit/interactions/sigmahole/sigmahole.cpp
moleculekit/interactions/sigmahole/sigmahole.pyx
moleculekit/occupancy_utils/occupancy_utils.cpp
moleculekit/pdbx/__init__.py
moleculekit/pdbx/reader/PdbxContainers.py
moleculekit/pdbx/reader/PdbxParser.py
moleculekit/pdbx/reader/PdbxReader.py
moleculekit/pdbx/reader/__init__.py
moleculekit/pdbx/writer/PdbxWriter.py
moleculekit/pdbx/writer/__init__.py
moleculekit/ply/__init__.py
moleculekit/ply/lex.py
moleculekit/ply/yacc.py
moleculekit/projections/__init__.py
moleculekit/projections/metriccoordinate.py
moleculekit/projections/metricdihedral.py
moleculekit/projections/metricdistance.py
moleculekit/projections/metricfluctuation.py
moleculekit/projections/metricgyration.py
moleculekit/projections/metricplumed2.py
moleculekit/projections/metricrmsd.py
moleculekit/projections/metricsasa.py
moleculekit/projections/metricsecondarystructure.py
moleculekit/projections/metricshell.py
moleculekit/projections/metricsphericalcoordinate.py
moleculekit/projections/metrictmscore.py
moleculekit/projections/projection.py
moleculekit/projections/util.py
moleculekit/share/ALA.cif
moleculekit/share/backbone.cif
moleculekit/share/atomselect/atomselect.json
moleculekit/share/pdb2pqr/residues/004.dat
moleculekit/share/pdb2pqr/residues/004.xml
moleculekit/share/pdb2pqr/residues/03Y.dat
moleculekit/share/pdb2pqr/residues/03Y.xml
moleculekit/share/pdb2pqr/residues/0A1.dat
moleculekit/share/pdb2pqr/residues/0A1.xml
moleculekit/share/pdb2pqr/residues/0AF.dat
moleculekit/share/pdb2pqr/residues/0AF.xml
moleculekit/share/pdb2pqr/residues/0BN.dat
moleculekit/share/pdb2pqr/residues/0BN.xml
moleculekit/share/pdb2pqr/residues/1MH.dat
moleculekit/share/pdb2pqr/residues/1MH.xml
moleculekit/share/pdb2pqr/residues/2AS.dat
moleculekit/share/pdb2pqr/residues/2AS.xml
moleculekit/share/pdb2pqr/residues/2GX.dat
moleculekit/share/pdb2pqr/residues/2GX.xml
moleculekit/share/pdb2pqr/residues/2ML.dat
moleculekit/share/pdb2pqr/residues/2ML.xml
moleculekit/share/pdb2pqr/residues/2MR.dat
moleculekit/share/pdb2pqr/residues/2MR.xml
moleculekit/share/pdb2pqr/residues/4IN.dat
moleculekit/share/pdb2pqr/residues/4IN.xml
moleculekit/share/pdb2pqr/residues/4PH.dat
moleculekit/share/pdb2pqr/residues/4PH.xml
moleculekit/share/pdb2pqr/residues/4PQ.dat
moleculekit/share/pdb2pqr/residues/4PQ.xml
moleculekit/share/pdb2pqr/residues/5JP.dat
moleculekit/share/pdb2pqr/residues/5JP.xml
moleculekit/share/pdb2pqr/residues/AA4.dat
moleculekit/share/pdb2pqr/residues/AA4.xml
moleculekit/share/pdb2pqr/residues/ABA.dat
moleculekit/share/pdb2pqr/residues/ABA.xml
moleculekit/share/pdb2pqr/residues/AHP.dat
moleculekit/share/pdb2pqr/residues/AHP.xml
moleculekit/share/pdb2pqr/residues/ALC.dat
moleculekit/share/pdb2pqr/residues/ALC.xml
moleculekit/share/pdb2pqr/residues/ALN.dat
moleculekit/share/pdb2pqr/residues/ALN.xml
moleculekit/share/pdb2pqr/residues/ALY.dat
moleculekit/share/pdb2pqr/residues/ALY.xml
moleculekit/share/pdb2pqr/residues/APD.dat
moleculekit/share/pdb2pqr/residues/APD.xml
moleculekit/share/pdb2pqr/residues/BB8.dat
moleculekit/share/pdb2pqr/residues/BB8.xml
moleculekit/share/pdb2pqr/residues/BCS.dat
moleculekit/share/pdb2pqr/residues/BCS.xml
moleculekit/share/pdb2pqr/residues/BTK.dat
moleculekit/share/pdb2pqr/residues/BTK.xml
moleculekit/share/pdb2pqr/residues/CCS.dat
moleculekit/share/pdb2pqr/residues/CCS.xml
moleculekit/share/pdb2pqr/residues/CGU.dat
moleculekit/share/pdb2pqr/residues/CGU.xml
moleculekit/share/pdb2pqr/residues/CSA.dat
moleculekit/share/pdb2pqr/residues/CSA.xml
moleculekit/share/pdb2pqr/residues/CSO.dat
moleculekit/share/pdb2pqr/residues/CSO.xml
moleculekit/share/pdb2pqr/residues/CSP.dat
moleculekit/share/pdb2pqr/residues/CSP.xml
moleculekit/share/pdb2pqr/residues/CSS.dat
moleculekit/share/pdb2pqr/residues/CSS.xml
moleculekit/share/pdb2pqr/residues/D4P.dat
moleculekit/share/pdb2pqr/residues/D4P.xml
moleculekit/share/pdb2pqr/residues/DA2.dat
moleculekit/share/pdb2pqr/residues/DA2.xml
moleculekit/share/pdb2pqr/residues/DAB.dat
moleculekit/share/pdb2pqr/residues/DAB.xml
moleculekit/share/pdb2pqr/residues/DAH.dat
moleculekit/share/pdb2pqr/residues/DAH.xml
moleculekit/share/pdb2pqr/residues/DPP.dat
moleculekit/share/pdb2pqr/residues/DPP.xml
moleculekit/share/pdb2pqr/residues/ESC.dat
moleculekit/share/pdb2pqr/residues/ESC.xml
moleculekit/share/pdb2pqr/residues/FGL.dat
moleculekit/share/pdb2pqr/residues/FGL.xml
moleculekit/share/pdb2pqr/residues/GHG.dat
moleculekit/share/pdb2pqr/residues/GHG.xml
moleculekit/share/pdb2pqr/residues/GME.dat
moleculekit/share/pdb2pqr/residues/GME.xml
moleculekit/share/pdb2pqr/residues/GNC.dat
moleculekit/share/pdb2pqr/residues/GNC.xml
moleculekit/share/pdb2pqr/residues/HHK.dat
moleculekit/share/pdb2pqr/residues/HHK.xml
moleculekit/share/pdb2pqr/residues/HLU.dat
moleculekit/share/pdb2pqr/residues/HLU.xml
moleculekit/share/pdb2pqr/residues/HLX.dat
moleculekit/share/pdb2pqr/residues/HLX.xml
moleculekit/share/pdb2pqr/residues/HOX.dat
moleculekit/share/pdb2pqr/residues/HOX.xml
moleculekit/share/pdb2pqr/residues/HPE.dat
moleculekit/share/pdb2pqr/residues/HPE.xml
moleculekit/share/pdb2pqr/residues/HQA.dat
moleculekit/share/pdb2pqr/residues/HQA.xml
moleculekit/share/pdb2pqr/residues/HTR.dat
moleculekit/share/pdb2pqr/residues/HTR.xml
moleculekit/share/pdb2pqr/residues/HYP.dat
moleculekit/share/pdb2pqr/residues/HYP.xml
moleculekit/share/pdb2pqr/residues/I2M.dat
moleculekit/share/pdb2pqr/residues/I2M.xml
moleculekit/share/pdb2pqr/residues/IGL.dat
moleculekit/share/pdb2pqr/residues/IGL.xml
moleculekit/share/pdb2pqr/residues/IIL.dat
moleculekit/share/pdb2pqr/residues/IIL.xml
moleculekit/share/pdb2pqr/residues/IML.dat
moleculekit/share/pdb2pqr/residues/IML.xml
moleculekit/share/pdb2pqr/residues/KYN.dat
moleculekit/share/pdb2pqr/residues/KYN.xml
moleculekit/share/pdb2pqr/residues/LME.dat
moleculekit/share/pdb2pqr/residues/LME.xml
moleculekit/share/pdb2pqr/residues/LMQ.dat
moleculekit/share/pdb2pqr/residues/LMQ.xml
moleculekit/share/pdb2pqr/residues/LYZ.dat
moleculekit/share/pdb2pqr/residues/LYZ.xml
moleculekit/share/pdb2pqr/residues/M3L.dat
moleculekit/share/pdb2pqr/residues/M3L.xml
moleculekit/share/pdb2pqr/residues/ME0.dat
moleculekit/share/pdb2pqr/residues/ME0.xml
moleculekit/share/pdb2pqr/residues/MEA.dat
moleculekit/share/pdb2pqr/residues/MEA.xml
moleculekit/share/pdb2pqr/residues/MEN.dat
moleculekit/share/pdb2pqr/residues/MEN.xml
moleculekit/share/pdb2pqr/residues/MEQ.dat
moleculekit/share/pdb2pqr/residues/MEQ.xml
moleculekit/share/pdb2pqr/residues/MLE.dat
moleculekit/share/pdb2pqr/residues/MLE.xml
moleculekit/share/pdb2pqr/residues/MLY.dat
moleculekit/share/pdb2pqr/residues/MLY.xml
moleculekit/share/pdb2pqr/residues/MLZ.dat
moleculekit/share/pdb2pqr/residues/MLZ.xml
moleculekit/share/pdb2pqr/residues/MME.dat
moleculekit/share/pdb2pqr/residues/MME.xml
moleculekit/share/pdb2pqr/residues/MMO.dat
moleculekit/share/pdb2pqr/residues/MMO.xml
moleculekit/share/pdb2pqr/residues/MVA.dat
moleculekit/share/pdb2pqr/residues/MVA.xml
moleculekit/share/pdb2pqr/residues/NAL.dat
moleculekit/share/pdb2pqr/residues/NAL.xml
moleculekit/share/pdb2pqr/residues/NCY.dat
moleculekit/share/pdb2pqr/residues/NCY.xml
moleculekit/share/pdb2pqr/residues/NLE.dat
moleculekit/share/pdb2pqr/residues/NLE.xml
moleculekit/share/pdb2pqr/residues/NVA.dat
moleculekit/share/pdb2pqr/residues/NVA.xml
moleculekit/share/pdb2pqr/residues/NZC.dat
moleculekit/share/pdb2pqr/residues/NZC.xml
moleculekit/share/pdb2pqr/residues/OCY.dat
moleculekit/share/pdb2pqr/residues/OCY.xml
moleculekit/share/pdb2pqr/residues/OMX.dat
moleculekit/share/pdb2pqr/residues/OMX.xml
moleculekit/share/pdb2pqr/residues/ONL.dat
moleculekit/share/pdb2pqr/residues/ONL.xml
moleculekit/share/pdb2pqr/residues/ORM.dat
moleculekit/share/pdb2pqr/residues/ORM.xml
moleculekit/share/pdb2pqr/residues/P1L.dat
moleculekit/share/pdb2pqr/residues/P1L.xml
moleculekit/share/pdb2pqr/residues/PCA.dat
moleculekit/share/pdb2pqr/residues/PCA.xml
moleculekit/share/pdb2pqr/residues/PRK.dat
moleculekit/share/pdb2pqr/residues/PRK.xml
moleculekit/share/pdb2pqr/residues/PTR.dat
moleculekit/share/pdb2pqr/residues/PTR.xml
moleculekit/share/pdb2pqr/residues/SEP.dat
moleculekit/share/pdb2pqr/residues/SEP.xml
moleculekit/share/pdb2pqr/residues/TPO.dat
moleculekit/share/pdb2pqr/residues/TPO.xml
moleculekit/share/pdb2pqr/residues/TRO.dat
moleculekit/share/pdb2pqr/residues/TRO.xml
moleculekit/share/pdb2pqr/residues/TY2.dat
moleculekit/share/pdb2pqr/residues/TY2.xml
moleculekit/share/pdb2pqr/residues/TYQ.dat
moleculekit/share/pdb2pqr/residues/TYQ.xml
moleculekit/share/pdb2pqr/residues/YCM.dat
moleculekit/share/pdb2pqr/residues/YCM.xml
moleculekit/share/pdb2pqr/residues/YNM.dat
moleculekit/share/pdb2pqr/residues/YNM.xml
moleculekit/smallmol/__init__.py
moleculekit/smallmol/smallmol.py
moleculekit/smallmol/smallmollib.py
moleculekit/smallmol/test_smallmol.py
moleculekit/smallmol/test_smallmollib.py
moleculekit/smallmol/util.py
moleculekit/smallmol/tools/__init__.py
moleculekit/smallmol/tools/clustering.py
moleculekit/smallmol/tools/restrainedembed.py
moleculekit/smallmol/tools/test_tools.py
moleculekit/tmalign/tmalign_util.cpp
moleculekit/tmalign/src/TMAlign.cpp
moleculekit/tools/__init__.py
moleculekit/tools/atomtyper.py
moleculekit/tools/autosegment.py
moleculekit/tools/crystalpacking.py
moleculekit/tools/detect.py
moleculekit/tools/docking.py
moleculekit/tools/graphalignment.py
moleculekit/tools/hhblitsprofile.py
moleculekit/tools/moleculechecks.py
moleculekit/tools/preparation.py
moleculekit/tools/preparation_customres.py
moleculekit/tools/sequencestructuralalignment.py
moleculekit/tools/voxeldescriptors.py
moleculekit/tools/obabel_tools/__init__.py
moleculekit/tools/obabel_tools/obabel_cli.py
moleculekit/wrapping/wrapping.cpp
moleculekit/wrapping/wrapping.pyx
moleculekit/xtc_utils/xtc.c
moleculekit/xtc_utils/src/xdrfile.c
moleculekit/xtc_utils/src/xdrfile_xtc.c
moleculekit/xtc_utils/src/xtc.c