Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
X
|
Y
_
__eq__() (chython.periodictable.AnyElement method)
(chython.periodictable.AnyMetal method)
(chython.periodictable.C method)
(chython.periodictable.ListElement method)
(chython.periodictable.QueryC method)
__hash__() (chython.periodictable.AnyElement method)
(chython.periodictable.AnyMetal method)
(chython.periodictable.C method)
(chython.periodictable.ListElement method)
(chython.periodictable.QueryC method)
A
add_atom() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
add_atom_stereo() (chython.containers.MoleculeContainer method)
add_bond() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
add_cis_trans_stereo() (chython.containers.MoleculeContainer method)
add_wedge() (chython.containers.MoleculeContainer method)
adjacency_matrix() (chython.containers.MoleculeContainer method)
AnyElement (class in chython.periodictable)
AnyMetal (class in chython.periodictable)
aromatic_rings (chython.containers.MoleculeContainer property)
atom() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
atomic_mass (chython.periodictable.C property)
atomic_number (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
atomic_radius (chython.periodictable.C property)
(chython.periodictable.QueryC property)
atomic_symbol (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
atoms() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
atoms_count (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
atoms_numbers (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
atoms_order (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
atoms_rings (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
atoms_rings_sizes (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
augmented_substructure() (chython.containers.MoleculeContainer method)
augmented_substructures() (chython.containers.MoleculeContainer method)
B
Bond (class in chython.containers)
bond() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
bonds() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
bonds_count (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
brutto (chython.containers.MoleculeContainer property)
C
C (class in chython.periodictable)
calculate_cis_trans_from_2d() (chython.containers.MoleculeContainer method)
canonicalize() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
charge (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
check_valence() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
chython
module
chython.containers
module
chython.files
module
chython.reactor
module
chython.utils
module
clean2d() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
clean_isotopes() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
clean_stereo() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
(chython.containers.ReactionContainer method)
close() (chython.files.MRVRead method)
(chython.files.MRVWrite method)
(chython.files.PDBRead method)
compose() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
connected_components (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
connected_components_count (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
contract_ions() (chython.containers.ReactionContainer method)
copy() (chython.containers.Bond method)
(chython.containers.MoleculeContainer method)
(chython.containers.QueryBond method)
(chython.containers.QueryContainer method)
(chython.containers.ReactionContainer method)
(chython.periodictable.AnyElement method)
(chython.periodictable.AnyMetal method)
(chython.periodictable.C method)
(chython.periodictable.ListElement method)
(chython.periodictable.QueryC method)
cumulenes (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
D
delete_atom() (chython.containers.MoleculeContainer method)
delete_bond() (chython.containers.MoleculeContainer method)
depict() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
depict3d() (chython.containers.MoleculeContainer method)
depict_settings() (in module chython)
E
enumerate_charged_forms() (chython.containers.MoleculeContainer method)
enumerate_charged_tautomers() (chython.containers.MoleculeContainer method)
enumerate_kekule() (chython.containers.MoleculeContainer method)
enumerate_queries() (chython.containers.QueryContainer method)
enumerate_tautomers() (chython.containers.MoleculeContainer method)
environment() (chython.containers.MoleculeContainer method)
ERDFWrite (class in chython.files)
escape_map (chython.files.ESDFWrite attribute)
(chython.files.SDFRead attribute)
(chython.files.SDFWrite attribute)
ESDFWrite (class in chython.files)
explicify_hydrogens() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
explicit_hydrogens (chython.periodictable.C property)
explicit_hydrogens() (chython.containers.MoleculeContainer method)
F
fix_groups_mapping() (chython.containers.ReactionContainer method)
fix_mapping() (chython.containers.ReactionContainer method)
fix_positions() (chython.containers.ReactionContainer method)
fix_resonance() (chython.containers.MoleculeContainer method)
fix_stereo() (chython.containers.MoleculeContainer method)
flush_cache() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
(chython.containers.ReactionContainer method)
flush_stereo_cache() (chython.containers.MoleculeContainer method)
from_atom() (chython.periodictable.C class method)
(chython.periodictable.QueryC class method)
from_atomic_number() (chython.periodictable.C class method)
(chython.periodictable.QueryC class method)
from_bond() (chython.containers.Bond class method)
(chython.containers.QueryBond class method)
from_rdkit_molecule() (in module chython.utils)
from_symbol() (chython.periodictable.C class method)
(chython.periodictable.QueryC class method)
functional_groups() (in module chython.utils)
fw_decomposition_tree() (in module chython.utils)
fw_prepare_groups() (in module chython.utils)
G
get_automorphism_mapping() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
get_fast_mapping() (chython.containers.MoleculeContainer method)
get_mapping() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
get_mcs_mapping() (chython.containers.MoleculeContainer method)
grid_depict() (in module chython.utils)
GridDepict (class in chython.utils)
H
has_atom() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
has_bond() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
heteroatoms (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
heteroatoms() (chython.containers.MoleculeContainer method)
hybridization (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
hybridization() (chython.containers.MoleculeContainer method)
I
implicify_hydrogens() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
implicit_hydrogens (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
implicit_hydrogens() (chython.containers.MoleculeContainer method)
in_ring (chython.containers.Bond property)
(chython.containers.QueryBond property)
(chython.periodictable.C property)
inchi() (in module chython)
(in module chython.files)
int_adjacency (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
is_automorphic() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
is_equal() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
is_radical (chython.containers.MoleculeContainer property)
(chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
is_ring_bond() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
is_substructure() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
isotope (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
isotopes_distribution (chython.periodictable.C property)
isotopes_masses (chython.periodictable.C property)
K
kekule() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
L
linear_bit_set() (chython.containers.MoleculeContainer method)
linear_fingerprint() (chython.containers.MoleculeContainer method)
linear_hash_set() (chython.containers.MoleculeContainer method)
linear_hash_smiles() (chython.containers.MoleculeContainer method)
linear_smiles_hash() (chython.containers.MoleculeContainer method)
ListElement (class in chython.periodictable)
M
mdl_mol() (in module chython)
(in module chython.files)
mdl_rxn() (in module chython.files)
meta (chython.containers.MoleculeContainer property)
(chython.containers.ReactionContainer property)
module
chython
chython.containers
chython.files
chython.reactor
chython.utils
molecular_charge (chython.containers.MoleculeContainer property)
molecular_mass (chython.containers.MoleculeContainer property)
molecule_cls (chython.files.MRVRead attribute)
(chython.files.PDBRead attribute)
(chython.files.RDFRead attribute)
(chython.files.SDFRead attribute)
MoleculeContainer (class in chython.containers)
molecules() (chython.containers.ReactionContainer method)
morgan_bit_set() (chython.containers.MoleculeContainer method)
morgan_fingerprint() (chython.containers.MoleculeContainer method)
morgan_hash_set() (chython.containers.MoleculeContainer method)
morgan_hash_smiles() (chython.containers.MoleculeContainer method)
morgan_smiles_hash() (chython.containers.MoleculeContainer method)
MRVRead (class in chython.files)
MRVWrite (class in chython.files)
N
name (chython.containers.MoleculeContainer property)
(chython.containers.ReactionContainer property)
neighbors (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
neighbors() (chython.containers.MoleculeContainer method)
neutralize() (chython.containers.MoleculeContainer method)
not_special_connectivity (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
O
order (chython.containers.Bond property)
(chython.containers.QueryBond property)
P
pack() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
pack_len() (chython.containers.MoleculeContainer class method)
(chython.containers.ReactionContainer class method)
patch_pandas() (in module chython.utils)
PDBRead (class in chython.files)
products (chython.containers.ReactionContainer property)
Q
QueryBond (class in chython.containers)
QueryC (class in chython.periodictable)
QueryContainer (class in chython.containers)
R
RDFRead (class in chython.files)
RDFWrite (class in chython.files)
reactants (chython.containers.ReactionContainer property)
reaction_cls (chython.files.MRVRead attribute)
(chython.files.RDFRead attribute)
ReactionContainer (class in chython.containers)
Reactor (class in chython.reactor)
read() (chython.files.MRVRead method)
(chython.files.PDBRead method)
read_metadata() (chython.files.MRVRead method)
(chython.files.RDFRead method)
(chython.files.SDFRead method)
read_mol() (chython.files.RDFRead method)
(chython.files.SDFRead method)
read_rxn() (chython.files.RDFRead method)
read_structure() (chython.files.MRVRead method)
(chython.files.PDBRead method)
(chython.files.RDFRead method)
(chython.files.SDFRead method)
reagents (chython.containers.ReactionContainer property)
remap() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
remove_acids() (chython.containers.MoleculeContainer method)
remove_coordinate_bonds() (chython.containers.MoleculeContainer method)
remove_metals() (chython.containers.MoleculeContainer method)
remove_reagents() (chython.containers.ReactionContainer method)
reset_index() (chython.files.RDFRead method)
(chython.files.SDFRead method)
reset_mapping() (chython.containers.ReactionContainer method)
retro_depict() (in module chython.utils)
RetroDepict (class in chython.utils)
ring_atoms (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
ring_sizes (chython.periodictable.AnyElement property)
(chython.periodictable.AnyMetal property)
(chython.periodictable.C property)
(chython.periodictable.ListElement property)
(chython.periodictable.QueryC property)
rings_count (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
S
saturate() (chython.containers.MoleculeContainer method)
SDFRead (class in chython.files)
SDFWrite (class in chython.files)
seek() (chython.files.RDFRead method)
(chython.files.SDFRead method)
skin_graph (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
smarts() (in module chython)
(in module chython.files)
smiles() (in module chython)
(in module chython.files)
smiles_atoms_order (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
split() (chython.containers.MoleculeContainer method)
split_metal_salts() (chython.containers.MoleculeContainer method)
sssr (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
standardize() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
standardize_charges() (chython.containers.MoleculeContainer method)
sticky_smiles() (chython.containers.MoleculeContainer method)
substructure() (chython.containers.MoleculeContainer method)
svg2png() (in module chython.utils)
T
tell() (chython.files.MRVRead method)
(chython.files.PDBRead method)
tetrahedrons (chython.containers.MoleculeContainer property)
(chython.containers.QueryContainer property)
thiele() (chython.containers.MoleculeContainer method)
(chython.containers.ReactionContainer method)
to_rdkit_molecule() (in module chython.utils)
total_hydrogens (chython.periodictable.C property)
total_hydrogens() (chython.containers.MoleculeContainer method)
Transformer (class in chython.reactor)
U
union() (chython.containers.MoleculeContainer method)
(chython.containers.QueryContainer method)
unpack() (chython.containers.MoleculeContainer class method)
(chython.containers.ReactionContainer class method)
V
valence_rules() (chython.periodictable.C method)
view3d() (chython.containers.MoleculeContainer method)
W
write() (chython.files.ERDFWrite method)
(chython.files.ESDFWrite method)
(chython.files.MRVWrite method)
(chython.files.RDFWrite method)
(chython.files.SDFWrite method)
X
x (chython.periodictable.C property)
xy (chython.periodictable.C property)
xyz() (in module chython)
(in module chython.files)
xyz_file() (in module chython.files)
Y
y (chython.periodictable.C property)
chython
Navigation
chython.containers package
chython.files package
chython.reactor package
chython.utils package
chython.periodictable package
Tutorial
1. Input-output operations
2. Signatures and duplicates selection
3. Structure standardization
4. Isomorphism
5. Reactor
6. Molecules and Reactions API
Related Topics
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