molcube.cubie package

Submodules

molcube.cubie.cubie

class Cubie(client)

Bases: BaseProject

Parameters:

client (Any)

approximate_size_atoms(pdb_id, module)

Parameters:

• pdb_id (str)

• module (Module)

molcube.cubie.enum

class Module(*values)

Bases: StrEnum

MEMBRANE_BUILDER = 'membrane_builder'

PDB_READER = 'pdb_reader'

SOLUTION_BUILDER = 'solution_builder'

molcube.cubie.utils

approximate_atoms(box, density=0.0334)

Parameters:

• box (list)

• density (float)

download_pdb_from_rcsb(client, pdb_id)

Parameters:

• client (Any)

• pdb_id (str)

Return type:

str

get_xyz_box_from_mol(mol, conf_id=0)

Parameters:

• mol (rdkit.Chem.Mol)

• conf_id (int)

get_xyz_box_from_rcsb_pdb(client, pdb_id, remove_hs=False)

Parameters:

• client (Any)

• pdb_id (str)

• remove_hs (bool)

mol_from_pdb_block(pdb_block, remove_hs=False)

Parameters:

• pdb_block (str)

• remove_hs (bool)

Return type:

rdkit.Chem.Mol

Module contents