Query


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.

Input an InChI String

Try an example: InChI=1S/C14H16FNO2/c1-3-11-12(9(2)15)14(18-16-11)13(17)10-7-5-4-6-8-10/h4-9,12,14H,3H2,1-2H3/t9-,12+,14+/m1/s1

Upload a Mole File

Try an example: thymine.mol

Input a SMILES String

Try an example: CC1(C)CC(O)CC(C2=CC=CC=C2)C1


Queries using our REST API

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

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

Python 3

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())

Computing MA locally

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Developed by Dr. Cole Mathis, Keith Y. Patarroyo, Professor Lee Cronin, and the Croninlab CroninGroup