harbor.pli.plip_analysis_schema

Functions

calculate_fingerprint(plint_report, level)	Calculate a fingerprint of the protein-ligand interactions based on the specified level of detail.
calculate_tversky(fingerprint1, fingerprint2)	Calculate the Tversky Index between two fingerprints.
collect_duplicates(plints)	This function takes a list of ProteinLigandInteractions and returns a list of unique interactions with the count updated if any duplicates are found.
plip_constructor(plip)	Function to get a tidy dataframe of interactions from a plip fingerprint

Classes

AtomType(value)
FingerprintLevel(value)	Enum to specify the level of detail for the fingerprint
FormalCharge(value)
InteractionScore(*, provenance, ...)	Class to store the results of comparing two PLIntReports.
InteractionType(value)	Protein-Ligand Interaction Types.
PLIntReport(*, report_id, structure, ...)	Class to store a report of PLIP interactions
ProteinLigandInteraction(*, ...[, count, ...])
ProteinResidueType(value)
SimilarityScore(*, provenance, score, ...)	Class to store a similarity score between two fingerprints with some record of how it was calculated.