Hi everyone,
This is just a reminder of the 2022 MicroED workshop held UCLA Dec. 11th to the
14th.
The due date for applying to the workshop is October 11
For more information please see
On 7 Oct 2022, at 10:12, Harry Powell <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote:HiProbably a silly question, but I was wondering how to search for a ligand in ChEBI with a SMILES string? It’s not immediately obvious to my Friday-morning mind
Hi Harry,
On the ChEBI website, if I type a simple SMILES string into the search box
(c1c1) it takes me to the corresponding entity page. I don't know if they
have an API that supports this but I'm sure the friendly folks of the ChEBI
helpdesk
Hi Jeet
This is very useful - many thanks.
I was hoping there might be some kind of API for searching the ChEBI database
online, but there we go…
It looks like downloading the ChEBI database is the first step here, since many
entries appear to have SMILES information.
But (important to
Hi Harry
To search the ligand of interest in the ChEMBL database, you can follow
these simple steps:
1. download the ChEMBL database and extract all its SMILES.
2. calculate the MorganFingerprint of each of the SMILES in the database.
3. calculate the MorganFingerprint of your ligand.
4. use the
Hi
Probably a silly question, but I was wondering how to search for a ligand in
ChEBI with a SMILES string? It’s not immediately obvious to my Friday-morning
mind ...
Harry
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