openpharmacophore.Pharmacophore

class openpharmacophore.Pharmacophore(points=None, score=None, ref_mol=None, ref_struct=None)[source]

Bases: object

A PharmacophoricPoint container.

Parameters:

  • points (list[PharmacophoricPoint], optional) – List of pharmacophoric points.

  • score (float, optional) – A score assigned to the pharmacophore.

  • ref_mol (int, optional) – The index of the reference molecule from which the pharmacophore was extracted.

  • ref_struct (int, optional) – The index of the reference structure or conformer from which the pharmacophore was extracted.

Methods

add

Add a pharmacophoric point.

remove

Remove a pharmacophoric point.

to_matrix

Returns a matrix with the coordinates of the pharmacophoric points.
add(point)[source]

Add a pharmacophoric point.

Parameters:

point (PharmacophoricPoint)

remove(index)[source]

Remove a pharmacophoric point.

Parameters:

index (int) – Index of the pharmacophoric point

to_matrix()[source]

Returns a matrix with the coordinates of the pharmacophoric points.