Developed by Dr. Cole Mathis, Keith Y. Patarroyo, Professor Lee Cronin, and the Croninlab
At this time we only support searches using InChI Strings, MOL Files and SMILES. Other digital identifiers for molecules are not supported. There are several resources online to convert between digital representations of molecules - for example PubChem or their molecule sketching tool. If you have many molecules we recommend a tool like RDKit.
Try an example: InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3/p+1
Try an example: thymine.mol
Try an example: CC1(C)CC(O)CC(C2=CC=CC=C2)C1
We have implemented a RESTful API that allows users to query our database using http requests. This is an extremely simple system
allowing users to send a single InChI String at a time and returning a JSON formatted result including the MA and Methods used for
the calculation. At the moment this is rate limited to 30 inchis per request, so please be aware of the time limits if you are
writing scripts to query the data. Below are two examples of how to submit requests using cURL and requests
package in Python 3.
curl -G https://croninburgh.chem.gla.ac.uk/batch_lookup --data-urlencode i0="InChI=1S/C14H20O/c1-3-11-6-7-13(15)9-12-5-4-10(2)8-14(11)12/h4-5,8,11,13,15H,3,6-7,9H2,1-2H3" --data-urlencode n=1
import requests # standard in Python 3
# Only InChI Strings can be queried
n=2
i0 = "InChI=1S/C14H20O/c1-3-11-6-7-13(15)9-12-5-4-10(2)8-14(11)12/h4-5,8,11,13,15H,3,6-7,9H2,1-2H3"
i1 = "InChI=1S/C14H20O/c1-2-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9,13-15H,2,4,6,8,10H2,1H3"
dict_inchis = {"i0":i0,"i1":i1,"n":n}
# Form the get request
response = requests.get("https://croninburgh.chem.gla.ac.uk/batch_lookup",params = dict_inchis)
print(response.json())