API Documentation

PCE

tartarus.pce.get_properties(smile, verbose=False, scratch: str = '/tmp')

Return fitness functions for the design of OPV molecules.

Parameters:

• smile – str representing molecule

• verbose – bool turn on print statements for debugging

• scratch – str temporary directory

Returns:

• dipm - float dipole moment

• gap - float homo lumo gap

• lumo - float lumo energy

• combined - float combined objective (HL_gap - LUMO + dipole moment)

• pce_pcbm_sas - float PCE PCBM minus SAS

• pce_pcdtbt_sas - float PCE PCDTBT minus SAS

TADF

tartarus.tadf.get_properties(smi: str, verbose: bool = False, scratch='/tmp')

Docking

Reactivity

tartarus.reactivity.get_properties(smi: str, verbose: bool = False, n_procs: int = 1)

Return fitness functions for the design of OPV molecules.

Parameters:

• smi – str representing molecule

• verbose – bool turn on print statements for debugging

• n_procs – int number of processes

Returns:

• Ea - float activation energy with group constraints

• Er - float reaction energy with group constraints

• sum_Ea_Er - float activation + reaction with group and SAS constraints

• diff_Ea_Er - float reaction - activation with group and SAS constraints