Looking up CAS: Difference between revisions
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(Created page with "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]") |
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PUBMED : https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/[CAS]/property/CanonicalSMILES/JSON | 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] | 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] | |||
Latest revision as of 23:47, 12 September 2025
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]