cgexplore.scram

scram package.

Classes

Configuration	Naming convention for graph node configurations.
ConfiguredCode	Naming convention for topology codes with configurations.
TopologyCode	Naming convention for topology graphs.
TopologyIterator	Iterate over topology graphs.
VertexAlignment	Naming convention for vertex alignments.

Functions

get_bb_va_topology_code_graph	Convert TopologyCode and BBConfig and vertex alignments to rx graph.
get_regraphed_molecule	Take a graph that considers all atoms, and get atom positions.
get_stk_topology_code	Get the default stk graph.
get_vertex_alignments	Get potential vertex alignment dictionaries.
get_vertexset_molecule	Take a graph and genereate from graph vertex positions.
graph_optimise_cage	Optimise a toy model cage.
optimise_cage	Optimise a toy model cage.
optimise_from_files	Optimise a toy model cage.
passes_graph_bb_va_iso	Check if a graph and bb config passes isomorphism check.
points_on_sphere	Get the points on a sphere.
target_optimisation	Optimise the FF terms based on a target.
try_except_construction	Try construction with alignment, then without.