Generate canonical identifiers for quantum chemistry database
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Generate canonical identifiers for quantum chemistry database
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A
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C
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G
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H
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I
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L
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M
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R
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S
A
add_explicit_hydrogen() (in module cmiles.utils)
C
cmiles (module)
cmiles.generator (module)
cmiles.utils (module)
G
get_atom_map() (in module cmiles.utils)
get_charge() (in module cmiles.utils)
get_connectivity_table() (in module cmiles.utils)
get_inchi_and_key() (in module cmiles.generator)
get_iupac() (in module cmiles.generator)
get_molecule_ids() (in module cmiles.generator)
get_unique_protomer() (in module cmiles.generator)
H
has_atom_map() (in module cmiles.utils)
has_explicit_hydrogen() (in module cmiles.utils)
has_stereo_defined() (in module cmiles.utils)
I
invert_atom_map() (in module cmiles.utils)
is_map_canonical() (in module cmiles.utils)
is_missing_atom_map() (in module cmiles.utils)
L
load_molecule() (in module cmiles.utils)
M
mol_from_json() (in module cmiles.utils)
mol_to_hill_molecular_formula() (in module cmiles.utils)
mol_to_map_ordered_qcschema() (in module cmiles.utils)
mol_to_smiles() (in module cmiles.utils)
P
permute_qcschema() (in module cmiles.utils)
R
remove_atom_map() (in module cmiles.utils)
restore_atom_map() (in module cmiles.utils)
S
standardize_tautomer() (in module cmiles.generator)
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