CGRtools
latest
CGRtools.containers package
CGRtools.files package
CGRtools.reactor package
CGRtools.utils package
CGRtools.periodictable package
1. Data types and operations with them
2. Signatures and duplicates selection
3. Structure standardization
4. Isomorphism
5. Transformation rules extraction
6. Reactor
7. Input-output operations
CGRtools
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Index
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Index
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A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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P
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Q
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R
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S
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T
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U
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V
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W
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X
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Y
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__eq__() (CGRtools.periodictable.AnyElement method)
(CGRtools.periodictable.C method)
(CGRtools.periodictable.DynamicAnyElement method)
(CGRtools.periodictable.DynamicC method)
(CGRtools.periodictable.DynamicQueryC method)
(CGRtools.periodictable.ListElement method)
(CGRtools.periodictable.QueryC method)
__hash__() (CGRtools.periodictable.AnyElement method)
(CGRtools.periodictable.C method)
(CGRtools.periodictable.DynamicAnyElement method)
(CGRtools.periodictable.DynamicC method)
(CGRtools.periodictable.DynamicQueryC method)
(CGRtools.periodictable.ListElement method)
(CGRtools.periodictable.QueryC method)
__int__() (CGRtools.periodictable.AnyElement method)
(CGRtools.periodictable.C method)
(CGRtools.periodictable.DynamicAnyElement method)
(CGRtools.periodictable.DynamicC method)
(CGRtools.periodictable.DynamicQueryC method)
(CGRtools.periodictable.ListElement method)
(CGRtools.periodictable.QueryC method)
A
add_atom() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
add_atom_stereo() (CGRtools.containers.MoleculeContainer method)
add_bond() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
add_cis_trans_stereo() (CGRtools.containers.MoleculeContainer method)
add_wedge() (CGRtools.containers.MoleculeContainer method)
adjacency_matrix() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
AnyElement (class in CGRtools.periodictable)
aromatic_rings (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryContainer attribute)
atom() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
atomic_mass (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
atomic_number (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
atomic_radius (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
atomic_symbol (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
atoms() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
atoms_count (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
atoms_numbers (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
atoms_order (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
atoms_rings (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
atoms_rings_sizes (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
augmented_substructure() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
augmented_substructures() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
B
bond() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
bonds() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
bonds_count (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
brutto (CGRtools.containers.MoleculeContainer attribute)
C
C (class in CGRtools.periodictable)
calculate_cis_trans_from_2d() (CGRtools.containers.MoleculeContainer method)
canonicalize() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
center_atoms (CGRtools.containers.CGRContainer attribute)
center_bonds (CGRtools.containers.CGRContainer attribute)
centers_list (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.ReactionContainer attribute)
CGRContainer (class in CGRtools.containers)
CGRReactor (class in CGRtools.reactor)
CGRtools
module
CGRtools.containers
module
CGRtools.files
module
CGRtools.reactor
module
CGRtools.utils
module
charge (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
check_thiele() (CGRtools.containers.MoleculeContainer method)
check_valence() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
clean2d() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
(CGRtools.containers.ReactionContainer method)
clean_isotopes() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
clean_stereo() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryContainer method)
(CGRtools.containers.ReactionContainer method)
close() (CGRtools.files.INCHIRead method)
(CGRtools.files.MRVRead method)
(CGRtools.files.MRVWrite method)
(CGRtools.files.SMILESRead method)
compose() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
connected_components (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
connected_components_count (CGRtools.containers.CGRContainer property)
(CGRtools.containers.MoleculeContainer property)
(CGRtools.containers.QueryCGRContainer property)
(CGRtools.containers.QueryContainer property)
connected_rings (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
connected_rings_cumulenes (CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryContainer attribute)
contract_ions() (CGRtools.containers.ReactionContainer method)
copy() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
(CGRtools.containers.ReactionContainer method)
(CGRtools.periodictable.AnyElement method)
(CGRtools.periodictable.C method)
(CGRtools.periodictable.DynamicAnyElement method)
(CGRtools.periodictable.DynamicC method)
(CGRtools.periodictable.DynamicQueryC method)
(CGRtools.periodictable.ListElement method)
(CGRtools.periodictable.QueryC method)
create_parser() (CGRtools.files.INCHIRead class method)
(CGRtools.files.SMILESRead class method)
(CGRtools.files.XYZRead class method)
cumulenes (CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryContainer attribute)
D
decompose() (CGRtools.containers.CGRContainer method)
delete_atom() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
delete_bond() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
depict() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
(CGRtools.containers.ReactionContainer method)
depict3d() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
depict_settings() (CGRtools.containers.CGRContainer class method)
(CGRtools.containers.MoleculeContainer class method)
(CGRtools.containers.QueryCGRContainer class method)
(CGRtools.containers.QueryContainer class method)
(CGRtools.containers.ReactionContainer static method)
DynamicAnyElement (class in CGRtools.periodictable)
DynamicC (class in CGRtools.periodictable)
DynamicQueryC (class in CGRtools.periodictable)
E
enumerate_centers() (CGRtools.containers.ReactionContainer method)
enumerate_kekule() (CGRtools.containers.MoleculeContainer method)
enumerate_tautomers() (CGRtools.containers.MoleculeContainer method)
environment() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
ERDFWrite (class in CGRtools.files)
ESDFWrite (class in CGRtools.files)
explicify_hydrogens() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
explicit_hydrogens (CGRtools.periodictable.C property)
extended_centers_list (CGRtools.containers.ReactionContainer attribute)
F
fix_mapping() (CGRtools.containers.ReactionContainer method)
fix_positions() (CGRtools.containers.ReactionContainer method)
flush_cache() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
(CGRtools.containers.ReactionContainer method)
from_atom() (CGRtools.periodictable.C class method)
(CGRtools.periodictable.DynamicC class method)
(CGRtools.periodictable.DynamicQueryC class method)
(CGRtools.periodictable.QueryC class method)
from_atomic_number() (CGRtools.periodictable.C class method)
(CGRtools.periodictable.DynamicC class method)
(CGRtools.periodictable.DynamicQueryC class method)
(CGRtools.periodictable.QueryC class method)
from_cgr() (CGRtools.containers.ReactionContainer class method)
from_rdkit_molecule() (in module CGRtools.utils)
from_symbol() (CGRtools.periodictable.C class method)
(CGRtools.periodictable.DynamicC class method)
(CGRtools.periodictable.DynamicQueryC class method)
(CGRtools.periodictable.QueryC class method)
from_xyz() (CGRtools.files.XYZRead method)
functional_groups() (in module CGRtools.utils)
G
get_automorphism_mapping() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
get_fast_mapping() (CGRtools.containers.MoleculeContainer method)
get_mapping() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
get_mcs_mapping() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
grid_depict() (in module CGRtools.utils)
H
has_atom() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
has_bond() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
heteroatoms (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
heteroatoms() (CGRtools.containers.MoleculeContainer method)
huckel_pi_electrons_energy (CGRtools.containers.MoleculeContainer attribute)
hybridization (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
I
implicify_hydrogens() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
implicit_hydrogens (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
in_ring (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
inchi() (in module CGRtools)
INCHIRead (class in CGRtools.files)
is_automorphic() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
is_equal() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
is_radical (CGRtools.containers.MoleculeContainer attribute)
(CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
is_substructure() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
isotope (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
isotopes_distribution (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
isotopes_masses (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
K
kekule() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
L
ListElement (class in CGRtools.periodictable)
load_remapping_rules() (CGRtools.containers.ReactionContainer class method)
M
meta (CGRtools.containers.CGRContainer property)
(CGRtools.containers.MoleculeContainer property)
(CGRtools.containers.QueryCGRContainer property)
(CGRtools.containers.QueryContainer property)
(CGRtools.containers.ReactionContainer property)
module
CGRtools
CGRtools.containers
CGRtools.files
CGRtools.reactor
CGRtools.utils
molecular_charge (CGRtools.containers.MoleculeContainer attribute)
molecular_mass (CGRtools.containers.MoleculeContainer attribute)
MoleculeContainer (class in CGRtools.containers)
molecules() (CGRtools.containers.ReactionContainer method)
MRVRead (class in CGRtools.files)
MRVWrite (class in CGRtools.files)
N
name (CGRtools.containers.CGRContainer property)
(CGRtools.containers.MoleculeContainer property)
(CGRtools.containers.QueryCGRContainer property)
(CGRtools.containers.QueryContainer property)
(CGRtools.containers.ReactionContainer property)
neighbors (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
neighbors() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
neutralize() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
P
p_charge (CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
p_hybridization (CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
p_is_radical (CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
p_neighbors (CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
pack() (CGRtools.containers.MoleculeContainer method)
parse() (CGRtools.files.INCHIRead method)
(CGRtools.files.SMILESRead method)
(CGRtools.files.XYZRead method)
PDBRead (class in CGRtools.files)
pickle_save_cache() (CGRtools.containers.CGRContainer class method)
(CGRtools.containers.MoleculeContainer class method)
(CGRtools.containers.QueryCGRContainer class method)
(CGRtools.containers.QueryContainer class method)
(CGRtools.containers.ReactionContainer class method)
products (CGRtools.containers.ReactionContainer property)
pure_unpack() (CGRtools.containers.MoleculeContainer class method)
Q
QueryC (class in CGRtools.periodictable)
QueryCGRContainer (class in CGRtools.containers)
QueryContainer (class in CGRtools.containers)
R
RDFRead (class in CGRtools.files)
RDFWrite (class in CGRtools.files)
reactants (CGRtools.containers.ReactionContainer property)
ReactionContainer (class in CGRtools.containers)
Reactor (class in CGRtools.reactor)
read() (CGRtools.files.INCHIRead method)
(CGRtools.files.MRVRead method)
(CGRtools.files.SMILESRead method)
reagents (CGRtools.containers.ReactionContainer property)
remap() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
remove_hydrogen_bonds() (CGRtools.containers.MoleculeContainer method)
remove_reagents() (CGRtools.containers.ReactionContainer method)
ring_atoms (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
ring_sizes (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
rings_count (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
S
SDFRead (class in CGRtools.files)
SDFWrite (class in CGRtools.files)
seek() (CGRtools.files.RDFRead method)
(CGRtools.files.SDFRead method)
skin_atoms (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
skin_graph (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
smiles() (in module CGRtools)
smiles_atoms_order (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
SMILESRead (class in CGRtools.files)
split() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
sssr (CGRtools.containers.CGRContainer attribute)
(CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryCGRContainer attribute)
(CGRtools.containers.QueryContainer attribute)
standardize() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
substructure() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
T
tautomerize() (CGRtools.containers.MoleculeContainer method)
tell() (CGRtools.files.RDFRead method)
(CGRtools.files.SDFRead method)
tetrahedrons (CGRtools.containers.MoleculeContainer attribute)
(CGRtools.containers.QueryContainer attribute)
thiele() (CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.ReactionContainer method)
to_rdkit_molecule() (in module CGRtools.utils)
total_hydrogens (CGRtools.periodictable.C property)
U
union() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
(CGRtools.containers.QueryCGRContainer method)
(CGRtools.containers.QueryContainer method)
unpack() (CGRtools.containers.MoleculeContainer class method)
V
valence_rules() (CGRtools.periodictable.C method)
view3d() (CGRtools.containers.CGRContainer method)
(CGRtools.containers.MoleculeContainer method)
W
write() (CGRtools.files.ERDFWrite method)
(CGRtools.files.ESDFWrite method)
(CGRtools.files.MRVWrite method)
(CGRtools.files.RDFWrite method)
(CGRtools.files.SDFWrite method)
X
x (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
xy (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
XYZRead (class in CGRtools.files)
Y
y (CGRtools.periodictable.AnyElement property)
(CGRtools.periodictable.C property)
(CGRtools.periodictable.DynamicAnyElement property)
(CGRtools.periodictable.DynamicC property)
(CGRtools.periodictable.DynamicQueryC property)
(CGRtools.periodictable.ListElement property)
(CGRtools.periodictable.QueryC property)
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