|
|
| do_terminal_rotatable_bonds(terminal_rotatable_bonds,
rings,
best_ct3d_in_2dcoord_all,
b_ct2d_all,
b_ct2d,
all_atom_connections,
all_atom_connections_all,
adj_list,
adj_list_all,
ct2d_scaled,
atom3d_mapping,
bond_to_ring,
parameters) |
|
|
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|
rotate_bond_test_and_return_best(ligand_st,
b_ct2d,
b_ct2d_all,
b_ct2d_scaled,
b_ct3d_in_2dcoord_all,
ct2d,
ct2d_all,
ct2d_scaled,
idx1,
idx2,
all_atom_connections,
atom3d_mapping,
adj_list,
adj_list_all,
ct3d_in_2dcoord_all,
ct3d_atoms,
ct2d_atoms,
pl,
prev_rmsd_result_arg,
best_rmsd_result,
all_rotatable_bonds_not_used,
output_file_name_prefix,
fixed_string,
bond_to_ring,
all_atom_connections_all,
all_bonds,
prefix,
return_even_if_not_best=False,
return_on_overlap=True,
always_add_to_adj_list=False,
assume_no_overlap_in_previous=True,
parameters={}) |
|
|
|
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| create_bonds_checked_string(bonds_checked,
idx1,
idx2) |
|
|
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|
rotate_all_bonds_and_save_path_sorted(ligand_st,
all_rotatable_bonds,
all_rotatable_bonds_not_used,
ct2d,
ct2d_atoms,
ct2d_all,
ct2d_scaled,
all_atom_connections,
atom3d_mapping,
ct3d_in_2dcoord_all,
ct3d_atoms,
best_rmsd_result_arg,
output_file_name_prefix,
fixed_string,
prefix,
bond_to_ring,
all_atom_connections_all,
sorted_paths,
terminal_rotatable_bonds,
rings,
all_bonds,
parameters={},
progress_callback=None) |
|
|
|
|
rotate_all_bonds_and_save(ligand_st,
all_rotatable_bonds,
all_rotatable_bonds_not_used,
ct2d,
ct2d_atoms,
ct2d_all,
ct2d_scaled,
all_atom_connections,
atom3d_mapping,
ct3d_in_2dcoord_all,
ct3d_atoms,
best_rmsd_result_arg,
output_file_name_prefix,
fixed_string,
prefix,
bond_to_ring,
all_atom_connections_all,
terminal_rotatable_bonds,
rings,
all_bonds,
parameters={}) |
|
|
|
|
rotate_bonds_in_order_and_save(ligand_st,
all_rotatable_bonds,
all_rotatable_bonds_not_used,
ct2d,
ct2d_atoms,
ct2d_all,
ct2d_scaled,
all_atom_connections,
atom3d_mapping,
ct3d_in_2dcoord_all,
ct3d_atoms,
best_rmsd_result_arg,
output_file_name_prefix,
fixed_string,
prefix,
bond_to_ring,
all_atom_connections_all,
terminal_rotatable_bonds,
rings,
all_bonds,
parameters={}) |
|
|