Looking up CAS

CAS registry number is the unique identification number assigned by Chemical Abstract Service for every chemical substance identified in open scientific literature. Looking them up could be a tedious task.

There are several CAS lookup APIs services:

PUBMED : https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/[CAS]/property/CanonicalSMILES/JSON
CAS.org : https://commonchemistry.cas.org/api/detail?cas_rn=[CAS]

The script for fetching CAS using those API is in the folder /nfs/home/khtang/code/SMILES_lookup

source /nfs/soft/anaconda3/bin/activate ~khtang/.conda/envs/my-rdkit-env/
python /nfs/home/khtang/code/SMILES_lookup/lookup_CAS.py [input.xlsx] [output.xlsx]