Databases of molecules can be screened using pharmacophores models. To accomplish this two new classes
were created: MolDB and VirtualScreening. The former allows to iterate molecules from a file or set of files without loading
them all into memory. An instance of this class along with a pharmacophore is passed to the VirtualScreening class to begin the screening process as shown in the example.
import openpharmacophore as oph
from openpharmacophore import mol_db
db = mol_db.MolDB()
db.from_file_list(["ligands1.smi", "ligands2.smi"])
screener = oph.VirtualScreening([pharmacophore])
screener.screen(db)
After screening the molecules that matched the pharmacophore can be retrieved along with their alignment score.
Also, new IO functions were created and the documentation has been updated accordingly.
Description
Databases of molecules can be screened using pharmacophores models. To accomplish this two new classes were created:
MolDBandVirtualScreening. The former allows to iterate molecules from a file or set of files without loading them all into memory. An instance of this class along with a pharmacophore is passed to theVirtualScreeningclass to begin the screening process as shown in the example.After screening the molecules that matched the pharmacophore can be retrieved along with their alignment score.
Also, new IO functions were created and the documentation has been updated accordingly.
Status