Chemical Data Processing Library Python API - Version 1.1.1
CDPL.GRAIL.GRAILDescriptorCalculator Member List

This is the complete list of members for CDPL.GRAIL.GRAILDescriptorCalculator, including all inherited members.

__init__()CDPL.GRAIL.GRAILDescriptorCalculator
__init__(GRAILDescriptorCalculator calc)CDPL.GRAIL.GRAILDescriptorCalculator
assign(GRAILDescriptorCalculator calc)CDPL.GRAIL.GRAILDescriptorCalculator
calculate(Math.Vector3DArray atom_coords, Math.DVector descr, bool update_lig_part=True)CDPL.GRAIL.GRAILDescriptorCalculator
getObjectID()CDPL.GRAIL.GRAILDescriptorCalculator
initLigandData(Chem.MolecularGraph ligand)CDPL.GRAIL.GRAILDescriptorCalculator
initTargetData(Chem.MolecularGraph tgt_env, Chem.Atom3DCoordinatesFunction coords_func, bool tgt_env_changed=True)CDPL.GRAIL.GRAILDescriptorCalculator
LIGAND_DESCRIPTOR_SIZE (defined in CDPL.GRAIL.GRAILDescriptorCalculator)CDPL.GRAIL.GRAILDescriptorCalculatorstatic
objectID (defined in CDPL.GRAIL.GRAILDescriptorCalculator)CDPL.GRAIL.GRAILDescriptorCalculatorstatic
TOTAL_DESCRIPTOR_SIZE (defined in CDPL.GRAIL.GRAILDescriptorCalculator)CDPL.GRAIL.GRAILDescriptorCalculatorstatic