pose¶

`Pose.addContact`(contact)	Add a contact to pose.
`Pose.addResidueAtInferface`(role, residue_i)	Add a residue at pose interface
`Pose.computeScore`(type_score, name_score, …)	Compute the given score with given function.
`Pose.serializeScores`(scores)	Str representation of rescoring
`Pose.getScore`(score)	Get a specific score

class Pose(index: int, euler: Tuple[float, float, float], translation: Tuple[float, float, float])¶

Object to handle single docking pose

translation: Tuple[float, float, float] = None¶: pose translation vector

residues_interface: Dict[str, Set[int]] = None¶: Dictionary of residues index at the interface in ligand and receptor. It has molecule type as key and associated set of residues index as value. Set with calls to addResidueAtInterface.

contacts: Set[Tuple[int, int]] = None¶: Set of (i,j) tuples with i is the index of receptor residue and j is the index of ligand residue and i is in contact with j. Set with calls to addContact.

rescoring: Dict[str, float] = None¶: Dictionary that stores rescoring for the pose. It has name of the score as key and score value as value. Set with calls to computeScore.

addContact(contact: Tuple[int, int])¶

Add a contact to pose.

Parameters: contact (Tuple[int, int]) – contact (i,j) between residue i of receptor and residue j of ligand

addResidueAtInferface(role: str, residue_i: int)¶

Add a residue at pose interface

Parameters

Raises

error.InvalidRole – Raise if role is not valid, so is not ligand or receptor

computeScore(type_score: str, name_score: str, score_fn)¶

Compute the given score with given function. Complete rescoring attribute.

Parameters

type_score (str) – Global type of the score, if it’s derived from contacts frequencies or residues interface frequencies. Can be contacts|residues.
name_score (str) – Name of the score
score_fn ([type]) – Function to compute score

Raises

error.InvalidScore – Raise if global type of the score is invalid

serializeScores(scores: List[str]) → str¶

Str representation of rescoring

Parameters: scores (List[str]) – Scores for which you want the representation
Raises: error.InvalidScore – Raises if a score is not computed or invalid.
Returns: Str representation of scores, ” ” separated, in the order given in scores attributes.
Return type: str

getScore(score) → float¶

Get a specific score