useful_rdkit_utils
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Getting Started
Installation
REOS
Ring Systems
Fingerprints and Descriptors
Reactions
Molecular Geometry
Miscellaneous Utilities
Jupyter
Pandas
Seaborn
Stats
Units
useful_rdkit_utils
Index
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Index
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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K
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L
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M
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P
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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
A
add_molecule_and_errors() (in module useful_rdkit_utils.pandas_utils)
apply_func() (in module useful_rdkit_utils.descriptors)
B
bootstrap_confidence_interval() (in module useful_rdkit_utils.stat_utils)
C
calc_mol() (RDKitDescriptors method)
(RDKitProperties method)
(Ro5Calculator method)
calc_smiles() (RDKitDescriptors method)
(RDKitProperties method)
(Ro5Calculator method)
cleanup_fragments() (RingSystemFinder method)
cleave_linker_bonds() (RingSystemFinder static method)
count_fragments() (in module useful_rdkit_utils.misc_utils)
create_ring_dictionary() (in module useful_rdkit_utils.ring_systems)
D
demo_block_logs() (in module useful_rdkit_utils.misc_utils)
drop_rule() (REOS method)
E
enumerate_library() (in module useful_rdkit_utils.reactions)
F
find_ring_systems() (RingSystemFinder method)
fix_bond_stereo() (RingSystemFinder static method)
G
gen_3d() (in module useful_rdkit_utils.geometry)
gen_conformers() (in module useful_rdkit_utils.geometry)
get_active_rule_sets() (REOS method)
get_available_rule_sets() (REOS method)
get_center() (in module useful_rdkit_utils.geometry)
get_largest_fragment() (in module useful_rdkit_utils.misc_utils)
get_min_ring_frequency() (in module useful_rdkit_utils.ring_systems)
get_rule_file_location() (REOS method)
get_shape_moments() (in module useful_rdkit_utils.geometry)
get_spiro_atoms() (in module useful_rdkit_utils.ring_systems)
get_unit_multiplier() (in module useful_rdkit_utils.units)
K
kcal_to_ki() (in module useful_rdkit_utils.units)
ki_to_kcal() (in module useful_rdkit_utils.units)
L
label_atoms() (in module useful_rdkit_utils.misc_utils)
M
max_possible_correlation() (in module useful_rdkit_utils.stat_utils)
max_ring_size() (in module useful_rdkit_utils.ring_systems)
module
useful_rdkit_utils.descriptors
useful_rdkit_utils.geometry
useful_rdkit_utils.jupyter_utils
useful_rdkit_utils.misc_utils
useful_rdkit_utils.pandas_utils
useful_rdkit_utils.reactions
useful_rdkit_utils.reos
useful_rdkit_utils.ring_systems
useful_rdkit_utils.seaborn_utils
useful_rdkit_utils.stat_utils
useful_rdkit_utils.units
mol2morgan_fp() (in module useful_rdkit_utils.descriptors)
mol2numpy_fp() (in module useful_rdkit_utils.descriptors)
MolTo3DView() (in module useful_rdkit_utils.geometry)
P
pandas_mols() (RDKitDescriptors method)
(Ro5Calculator method)
pandas_smiles() (RDKitDescriptors method)
(Ro5Calculator method)
parse_smarts() (REOS method)
pearson_confidence() (in module useful_rdkit_utils.stat_utils)
process_mol() (REOS method)
(RingSystemLookup method)
process_smiles() (REOS method)
(RingSystemLookup method)
R
rd_enable_png() (in module useful_rdkit_utils.jupyter_utils)
rd_enable_svg() (in module useful_rdkit_utils.jupyter_utils)
rd_make_structures_pretty() (in module useful_rdkit_utils.jupyter_utils)
rd_set_image_size() (in module useful_rdkit_utils.jupyter_utils)
rd_setup_jupyter() (in module useful_rdkit_utils.jupyter_utils)
rd_show_atom_indices() (in module useful_rdkit_utils.jupyter_utils)
rd_show_cip_stereo() (in module useful_rdkit_utils.jupyter_utils)
rd_shut_the_hell_up() (in module useful_rdkit_utils.misc_utils)
RDKitDescriptors (class in useful_rdkit_utils.descriptors)
RDKitProperties (class in useful_rdkit_utils.descriptors)
read_rules() (REOS method)
REOS (class in useful_rdkit_utils.reos)
ring_stats() (in module useful_rdkit_utils.ring_systems)
RingSystemFinder (class in useful_rdkit_utils.ring_systems)
RingSystemLookup (class in useful_rdkit_utils.ring_systems)
Ro5Calculator (class in useful_rdkit_utils.descriptors)
S
set_active_rule_sets() (REOS method)
set_output_smarts() (REOS method)
set_sns_defaults() (in module useful_rdkit_utils.seaborn_utils)
set_sns_size() (in module useful_rdkit_utils.seaborn_utils)
smi2mol_with_errors() (in module useful_rdkit_utils.misc_utils)
smi2morgan_fp() (in module useful_rdkit_utils.descriptors)
smi2numpy_fp() (in module useful_rdkit_utils.descriptors)
T
tag_atoms() (in module useful_rdkit_utils.misc_utils)
tag_bonds_to_preserve() (RingSystemFinder method)
taylor_butina_clustering() (in module useful_rdkit_utils.misc_utils)
test_ring_system_finder() (in module useful_rdkit_utils.ring_systems)
test_ring_system_lookup() (in module useful_rdkit_utils.ring_systems)
U
useful_rdkit_utils.descriptors
module
useful_rdkit_utils.geometry
module
useful_rdkit_utils.jupyter_utils
module
useful_rdkit_utils.misc_utils
module
useful_rdkit_utils.pandas_utils
module
useful_rdkit_utils.reactions
module
useful_rdkit_utils.reos
module
useful_rdkit_utils.ring_systems
module
useful_rdkit_utils.seaborn_utils
module
useful_rdkit_utils.stat_utils
module
useful_rdkit_utils.units
module
V
value_counts_df() (in module useful_rdkit_utils.pandas_utils)
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