spindry

SpinDry package.

Classes

Atom	Atom.
Bond	Bond between two atoms.
Molecule	Molecule to optimize.
Potential	Base class for potential calculators.
SpdPotential	Default spindry non-bonded potential function.
Spinner	Generate host-guest conformations by rotating guest.
SupraMolecule	Representation of a supramolecule containing atoms and positions.
VaryingEpsilonPotential	A non-bonded potential function with varying epsilons.

Functions

calculate_centroid_distance	Calculate the centroid distances in 1:1 complex.
calculate_min_atom_distance	Calculate the minimum distance between components in supramolecule.
get_atom_distance	Return the distance between two atoms.