Index

A

all_peptides_in_length_range() (in module schemist.generating)

all_peptides_of_one_length() (in module schemist.generating) assign_groups() (in module schemist.tables)

C

calculate_2d_features() (in module schemist.features) calculate_3d_features() (in module schemist.features) calculate_feature() (in module schemist.features) calculate_fingerprints() (in module schemist.features) clean_selfies() (in module schemist.cleaning)

clean_smiles() (in module schemist.cleaning) cleaner() (in module schemist.tables) collate_inventory() (in module schemist.collating) collate_inventory_from_file() (in module schemist.collating) convert_string_representation() (in module schemist.converting) converter() (in module schemist.tables)

D

DataSplits (class in schemist.typing)

deduplicate() (in module schemist.collating) deduplicate_file() (in module schemist.collating)

F

featurizer() (in module schemist.tables)

M

main() (in module schemist.cli) mini_helm2helm() (in module schemist.converting) module schemist schemist.cleaning schemist.cli schemist.collating schemist.converting schemist.features schemist.generating schemist.io schemist.rest_lookup schemist.splitting schemist.tables schemist.typing

R

random() (in module schemist.generating) (in module schemist.splitting) react() (in module schemist.generating)

reactor() (in module schemist.tables) read_sdf() (in module schemist.io) read_weird_xml() (in module schemist.io)

S

sample_peptides_in_length_range() (in module schemist.generating) sanitize_smiles_to_mol() (in module schemist.cleaning) schemist module schemist.cleaning module schemist.cli module schemist.collating module schemist.converting module schemist.features module schemist.generating module

schemist.io module schemist.rest_lookup module schemist.splitting module schemist.tables module schemist.typing module smiles_to_3d() (in module schemist.features) split() (in module schemist.splitting) split_random() (in module schemist.splitting) split_scaffold() (in module schemist.splitting) splitter() (in module schemist.tables)

T

test (schemist.typing.DataSplits attribute)

train (schemist.typing.DataSplits attribute)

V

validation (schemist.typing.DataSplits attribute)