dpdata.formats package#
Subpackages#
- dpdata.formats.abacus package
- dpdata.formats.amber package
- dpdata.formats.cp2k package
- dpdata.formats.deepmd package
- dpdata.formats.dftbplus package
- dpdata.formats.fhi_aims package
- dpdata.formats.gaussian package
- dpdata.formats.gromacs package
- dpdata.formats.lammps package
- dpdata.formats.lmdb package
- dpdata.formats.openmx package
- dpdata.formats.orca package
- dpdata.formats.psi4 package
- dpdata.formats.pwmat package
- dpdata.formats.pymatgen package
- dpdata.formats.qe package
- dpdata.formats.rdkit package
- Submodules
- dpdata.formats.rdkit.sanitize module
SanitizeErrorSanitizerassign_formal_charge_for_atom()contain_hetero_aromatic()convert_by_obabel()get_explicit_valence()get_terminal_NR2s()get_terminal_oxygens()is_terminal_NR2()is_terminal_nitrogen()is_terminal_oxygen()kekulize_aromatic_heterocycles()mol_edit_log()print_atoms()print_bonds()regularize_carbon_bond_order()regularize_formal_charges()regularize_nitrogen_bond_order()sanitize_carboxyl()sanitize_carboxyl_Catom()sanitize_guanidine()sanitize_guanidine_Catom()sanitize_mol()sanitize_nitrine_Natom()sanitize_nitro()sanitize_nitro_Natom()sanitize_phosphate()sanitize_phosphate_Patom()sanitize_sulfate()sanitize_sulfate_Satom()super_sanitize_mol()
- dpdata.formats.rdkit.utils module
- dpdata.formats.siesta package
- dpdata.formats.vasp package
- dpdata.formats.xyz package