shnitsel.core.geom

This module will contain two types of closely-related functionality: - generic geometry functions - functions that use RDKit to identify internal coordinates, and then the above to calculate the values Currently, the first category of function is found under postprocess

Functions

bond_type_to_symbols(e1, e2)
center_geoms(atXYZ[, by_mass])
get_bats(atXYZ[, mol, signed, deg])	Get bond lengths, angles and torsions.
get_bond_angles(atXYZ[, angle_types, mol, deg])
get_bond_lengths(atXYZ[, bond_types, mol])
get_bond_torsions(atXYZ[, quadruple_types, ...])
identify_angles(mol)
identify_bonds(mol[, symbols])
identify_torsions(mol)	Finds sets of four contiguous atoms that form a torsion
kabsch(atXYZ[, reference_or_indexers])