openpharmacophore.screening.mol_db.MolDB

class openpharmacophore.screening.mol_db.MolDB

Bases: object

A repository of molecules that are stored in files or file like objects.

Methods

from_file	Adds molecules from a file.
from_file_list	Adds molecules from a list of files.

from_file(file_name, **kwargs)

Adds molecules from a file.

Parameters:

file_name (str) – Name or path of the file.

from_file_list(files, **kwargs)

Adds molecules from a list of files.

Parameters:

files (list[str]) – Name or path of the file.