from enum import Enum
from typing import List, Optional # noqa: F401
[docs]
class DockingResultCols(str, Enum):
DOCKING_CONFIDENCE_POSIT = "docking-confidence-POSIT" # postera
DOCKING_SCORE_POSIT = "docking-score-POSIT" # postera
DOCKING_STRUCTURE_POSIT = "docking-structure-POSIT" # postera
FITNESS_SCORE_FINT = "fitness-score-FINT" # postera
DOCKING_HIT = "docking-hit" # postera
SMILES = "SMILES" # postera
INCHIKEY = "INCHIKEY" # postera
COMPUTED_GAT_PIC50 = "computed-GAT-pIC50" # postera
COMPUTED_SCHNET_PIC50 = "computed-SchNet-pIC50" # postera
COMPUTED_E3NN_PIC50 = "computed-E3NN-pIC50" # postera
COMPUTED_GAT_LOGD = "computed-GAT-LogD" # postera
POSIT_METHOD = "_POSIT_method"
LIGAND_ID = "ligand_id"
TARGET_ID = "target_id"
HTML_PATH_POSE = "html_path_pose"
HTML_PATH_FITNESS = "html_path_fitness"
GIF_PATH = "gif_path"
MD_PATH_TRAJ = "md_path_traj"
MD_PATH_MIN_PDB = "md_path_min_pdb"
MD_PATH_FINAL_PDB = "md_path_final_pdb"
SYMEXP_CLASHING = "symexp-clashing" # postera
SYMEXP_CLASH_NUM = "symexp-clash-num" # postera
@classmethod
def get_columns(cls) -> list[str]:
return [col.value for col in cls]