text_plain_output_1.png
import pandas as pd

import pandas as pd # data processing, CSV file I/O (e.g. pd.read_csv)

train = pd.read_csv('../input/train.csv')
test = pd.read_csv('../input/test.csv')
sub = pd.read_csv('../input/sample_submission.csv')
structures = pd.read_csv('../input/structures.csv')

print(f'There are {train.shape[0]} rows in train data.')
print(f'There are {test.shape[0]} rows in test data.')
print(f"There are {train['molecule_name'].nunique()} distinct molecules in train data.")
print(f"There are {test['molecule_name'].nunique()} distinct molecules in test data.")
print(f"There are {train['atom_index_0'].nunique()} unique atoms.")
print(f"There are {train['type'].nunique()} unique types.")