Source code for tdc.multi_pred.catalyst

# -*- coding: utf-8 -*-
# Author: TDC Team
# License: MIT

import warnings
warnings.filterwarnings("ignore")
import sys

from ..utils import print_sys
from . import bi_pred_dataset, multi_pred_dataset
from ..metadata import dataset_names

[docs]class Catalyst(bi_pred_dataset.DataLoader): """Data loader class to load datasets in Catalyst Prediction task More info: https://tdcommons.ai/multi_pred_tasks/catalyst/ Task Description: Given reactant and product set X, predict the catalyst Y from a set of most common catalysts. Args: name (str): the dataset name. path (str, optional): The path to save the data file, defaults to './data' label_name (str, optional): For multi-label dataset, specify the label name, defaults to None print_stats (bool, optional): Whether to print basic statistics of the dataset, defaults to False """ def __init__(self, name, path='./data', label_name=None, print_stats=False): """Create Catalyst Prediction dataloader object """ super().__init__(name, path, label_name, print_stats, dataset_names=dataset_names["Catalyst"]) self.entity1_name = 'Reactant' self.entity2_name = 'Product' self.two_types = True if print_stats: self.print_stats() print('Done!', flush=True, file=sys.stderr)