harbor.analysis.cross_docking

Functions

generate_logarithmic_scale(n_max[, base])	Generate a logarithmic scale with nice number spacing up to n_max.
generate_random_samples(values, n_values, ...)	Generate multiple random samples from a list of values.
get_class_from_name(name)	Is this good? Is it safe? Is it smart? I don't know! :param name: :return:
get_unique_structures_randomized_by_date(df, ...)	Get a set of structures randomized by date from a dataframe.
merge_on_common_columns(df1, df2)	Merge two DataFrames on all their common columns.

Classes

BinaryEvaluation(*[, type_, name, ...])
ColumnFilter(*, column, value[, operator])
ColumnSortFilter(*, key_columns, sort_column)
CompositSettingsBase(*[, use])
DataFrameModel(*, name, type, dataframe, ...)
DataFrameModelBase(*, name, type, dataframe)
DataFrameType(value)	Enum for DataFrame types.
DateSplit(*[, type_, name, deterministic, ...])	Splits the data by date.
DateSplitSettings(*[, use, ...])	Settings for date-based splitting
DockingDataModel(*, name, type, dataframe, ...)
EmptyModel(*[, type_])
Evaluator(*[, type_, name, pose_selector, ...])
EvaluatorFactory(*, name, ...[, ...])
EvaluatorSettingsBase(*[, use])	Base class for all evaluator settings with automatic exclude handling
ModelBase(*, type_)
Operator(value)
POSITScorer(*[, type_, name, category, ...])
POSITScorerSettings(*[, use, ...])	Settings for scoring methods
PairwiseSplitBase(*[, type_, name, ...])
PairwiseSplitSettings(*, use, ...)
PoseSelectionSettings(*[, use, ...])	Settings flags used to generate
PoseSelector(*[, type_, category, ...])
RMSDScorer(*[, type_, name, category, ...])
RMSDScorerSettings(*[, use, ...])
RandomSplit(*[, type_, name, deterministic, ...])	Randomly split the structures into n_splits
RandomSplitSettings(*[, use])
ReferenceSplitSettings(*[, use, ...])
ReferenceStructureSplitBase(*[, type_, ...])	Base class for splitting the data based on some attributes of the reference structure
Results(*, evaluator, success_rate)
ScaffoldDateSplit(*[, type_, name, ...])	Returns results stuch that query structures are only docked to the first structure for each scaffold.
ScaffoldSplit(*[, type_, name, ...])	Splits the structures available to dock to by whether they share a scaffold with the query ligand.
ScaffoldSplitFlags(value)
ScaffoldSplitOptions(value)	Options for how to split the structures by scaffold.
ScaffoldSplitSettings(*[, use, ...])	Settings for scaffold-based splitting
Scorer(*[, type_, category, ascending, ...])
ScorerSettings(*[, use, ...])
SettingsBase()
SimilaritySplit(*[, type_, name, ...])	Splits the structures available to dock to by similarity to the query ligand
SimilaritySplitSettings(*[, use, ...])
SorterBase(*[, type_, ascending, ...])
SplitBase(*[, type_, name, deterministic, ...])	Base class for splitting the data (i.e. Random, Dataset, Scaffold, etc).
SuccessRate(*[, type_, name, replicates])
SuccessRateSettings(*[, use, ...])
UpdateReferenceSettings(*[, use, ...])