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

class tartarus.pce.SurrogateModel(model_list_dir, use_ensemble=False)

Bases: object

__init__(model_list_dir, use_ensemble=False)

Initialize the model.

Parameters:

• model_list_dir – directory of the model list

• use_ensemble – Enable ensemble model

forward(x)

tartarus.pce.get_surrogate_properties(smiles)

Return surrogate fitness functions for the design of OPV molecules. Load surrogate models trained on dataset and make predictions of material properties.

Parameters:

smiles – SMILES string of molecule

Returns:

• dipm - float dipole moment

• gap - float homo lumo gap

• lumo - float lumo energy

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

TADF

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

Get fluorescence properties from SMILES string.

Parameters:

• smi – str SMILES string

• verbose – bool Print output to screen

• scratch – str Scratch directory

Returns:

• st: float Singlet-triplet gap

• osc: float Oscillator strength

• combined: float Combined fluorescence energy

Docking

tartarus.docking.get_1syh_score(smi: str, verbose: bool = False)

Get the 1syh score for a given SMILES string

Parameters:

• smi – str SMILES string

• verbose – str Print out the command line output

Returns:

float 1syh score

tartarus.docking.get_6y2f_score(smi: str, verbose: bool = False)

Get the 6y2f score for a given SMILES string

Parameters:

• smi – str SMILES string

• verbose – str Print out the command line output

Returns:

float 6y2f score

tartarus.docking.get_4lde_score(smi: str, verbose: bool = False)

Get the 4lde score for a given SMILES string

Parameters:

• smi – str SMILES string

• verbose – str Print out the command line output

Returns:

4lde score

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