PrimitiveCoordinatePicker
light_atom_types: set
fused_ring_dispatch_table: dict
symmetry_type_dispatch: dict
__init__(self, atoms, bonds, base_coords=None, rings=None, fragments=None, light_atoms=None, backbone=None, neighbor_count=3):
@property
coords(self):
generate_coords(self):
@classmethod
canonicalize_coord(cls, coord):
@classmethod
prep_unique_coords(cls, coords):
@classmethod
prune_excess_coords(cls, coord_set, canonicalized=False):
@classmethod
ring_coordinates(cls, ring_atoms):
@classmethod
unfused_ring_coordinates(cls, ring_atoms1, ring_atoms2, shared_atoms, shared_indices1, shared_indices2):
@classmethod
pivot_fused_ring_coordinates(cls, ring_atoms1, ring_atoms2, shared_atoms, shared_indices1, shared_indices2):
@classmethod
simple_fused_ring_coordinates(cls, ring_atoms1, ring_atoms2, shared_atoms, shared_indices1, shared_indices2):
@classmethod
fused_ring_coordinates(cls, ring_atoms1, ring_atoms2):
fragment_connection_coords(self, frag_1, frag_2):
get_neighborhood_symmetries(self, atoms, ignored=None, neighborhood=3):
chain_coords(self, R, y):
RYX2_coords(self, R, y, X):
RYX3_coords(self, R, y, X):
get_precedent_chains(self, atom, num_precs=2, ring_atoms=None, light_atoms=None, ignored=None, backbone=None):
@classmethod
get_symmetry_groups(cls, neighbors, matches):
symmetry_coords(self, atom, neighborhood=3, backbone=None):