Getting Started
REOS
RingSystemFinder
test_ring_system_finder()
create_ring_dictionary()
RingSystemLookup
test_ring_system_lookup()
get_min_ring_frequency()
get_spiro_atoms()
max_ring_size()
ring_stats()
mol2morgan_fp()
smi2morgan_fp()
mol2numpy_fp()
smi2numpy_fp()
apply_func()
RDKitDescriptors
pandas_mols()
RDKitProperties
Ro5Calculator
get_center()
get_shape_moments()
gen_3d()
gen_conformers()
MolTo3DView()
smi2mol_with_errors()
count_fragments()
get_largest_fragment()
taylor_butina_clustering()
label_atoms()
tag_atoms()
rd_shut_the_hell_up()
demo_block_logs()
rd_setup_jupyter()
rd_enable_svg()
rd_enable_png()
rd_set_image_size()
rd_make_structures_pretty()
rd_show_cip_stereo()
rd_show_atom_indices()
value_counts_df()
add_molecule_and_errors()
set_sns_defaults()
set_sns_size()
bootstrap_confidence_interval()
pearson_confidence()
max_possible_correlation()
get_unit_multiplier()
ki_to_kcal()
kcal_to_ki()
Index
Module Index
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