GitHub - ProgToolsChemStruct/molecular_structure_analysis: Computes structural features of molecules optimized in Gaussian09: bond orders and lengths, bond angles and dihedrals, the center of mass, and inertia tensors

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Computes structural features of molecules optimized in Gaussian09: bond orders and lengths, bond angles and dihedrals, the center of mass, and inertia tensors

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Name		Name	Last commit message	Last commit date
Latest commit History 340 Commits
.gitignore		.gitignore
Doxyfile		Doxyfile
Makefile		Makefile
angles.cpp		angles.cpp
angles.h		angles.h
bond_number.cpp		bond_number.cpp
bond_number.h		bond_number.h
center_of_mass.cpp		center_of_mass.cpp
center_of_mass.h		center_of_mass.h
extraction.cpp		extraction.cpp
extraction.h		extraction.h
gaussian_opt_file		gaussian_opt_file
inertia.cpp		inertia.cpp
inertia.h		inertia.h
main.cpp		main.cpp
output_cyclohexane		output_cyclohexane
output_ethanol		output_ethanol
output_ferulic_acid		output_ferulic_acid
output_n_butyl_cyclohexane		output_n_butyl_cyclohexane

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Computes structural features of molecules optimized in Gaussian09: bond orders and lengths, bond angles and dihedrals, the center of mass, and inertia tensors

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