Tools for working with molecular geometry data.
Project description
It provides:
opening molecular .xyz files
calculating the Euler angles from 3-dimensional rotation matrices
conversion between Cartesian and internal coordinate representations
molecular shape matching based on singular value decomposition
calculating atomic distances, bond angles and dihedral angles
calculating the principal moments of inertia
generating permuted geometries
calculating the molecular adjacency list based on atomic distances
some chemical graph-theoretical tools
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