Compound_name - Compound Name
Embeddings - 180 dimension embedding
SMILES - SMILES Structure
MW - exact mass
From - indicates the database
ID - unique identifier to give the database a pseudo accession. These can be integers or simply uuids, but they must be unique per entry and must not be NULL.
Five dictionaries are included in DB
Compound_name - Compound Name Embeddings - 180 dimension embedding SMILES - SMILES Structure MW - exact mass From - indicates the database ID - unique identifier to give the database a pseudo accession. These can be integers or simply uuids, but they must be unique per entry and must not be NULL.
dict_keys(['Compound_name', 'Embeddings', 'SMILES', 'MW', 'From', 'ID'])
Download link for DB: https://www.dropbox.com/s/p5c6u6o3vocsf7k/DB_07012020_SM2.1%28100K%29_nolink.json?dl=0