text_plain_output_1.png
import deepchem as dc

import pandas as pd

df_train = pd.read_csv('/kaggle/input/aqueous-solubility-predictioin/train.csv')
df_test = pd.read_csv('/kaggle/input/aqueous-solubility-predictioin/test.csv')

df_train.shape

df_train.columns

X = df_train.drop(columns=['ID', 'Name', 'InChI', 'InChIKey', 'SMILES', 'SD', 'Ocurrences', 'Group', 'comp_id'])

smiles = ['CCC']
featurizer = dc.feat.Mol2VecFingerprint()
features = featurizer.featurize(smiles)

features = featurizer.featurize(df_train['SMILES'])

smiles = ['CC(=O)OC1=CC=CC=C1C(=O)O']
featurizer = dc.feat.RDKitDescriptors()
features = featurizer.featurize(smiles)

features = featurizer.featurize(df_train['SMILES'])

smiles = ['CC(=O)OC1=CC=CC=C1C(=O)O']
featurizer = dc.feat.MordredDescriptors()
features = featurizer.featurize(smiles)

features = featurizer.featurize(df_train['SMILES'])