drugforge.data.services.postera.manifold_data_validation

Functions

drop_non_output_columns(df[, allow])

Drop columns of a docking result dataframe that are not allowed OutputTags ie the members of OutputTags.get_values() and StaticTags.get_values()

load_yaml(yaml_path)

make_manifold_tag_name_from_components(pref, ...)

Make a tag name from the components

make_output_tags(yaml_path)

Create a dynamic enum from a yaml file This enum contains all the output tags that are used in the manifold data for example Docking_Score_POSIT

make_static_tags(yaml_path)

Create a dynamic enum from a yaml file This enum contains all the static tags that are used in the manifold data for example SMILES = SMILES

make_tag_combinations_and_combine_with_static(...)

Make all possible combinations of target_tags and output_tags then add in the static and legacy tags

make_target_tags(yaml_path)

Create a dynamic enum from a yaml file This enum contains all the target tags that are used in the manifold data for example sars2_Mpro = sars2_Mpro

make_virus_tags(yaml_path)

map_output_col_to_manifold_tag(output_tags, ...)

Build Postera tags given output tags and target.

rename_output_columns_for_manifold(df, ...)

Rename columns of a result dataframe that are available to be updated in the Postera Manifold for a specific target.

Classes

ManifoldAllowedTags(value)

OutputTags(value)

StaticTags

alias of StaticAndLegacyTags

TagEnumBase(value)

TargetTags(value)

VirusTags(value)