Re: [ccp4bb] ChEBI and SMILES

Please see https://gitlab.com/-/snippets/2468156 an extension that downloads SDF files > On 7 Oct 2022, at 10:12, Harry Powell > <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hi > > Probably a silly question, but I was wondering how to

Re: [ccp4bb] ChEBI and SMILES

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

Re: [ccp4bb] ChEBI and SMILES

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

Re: [ccp4bb] ChEBI and SMILES

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

Re: [ccp4bb] ChEBI and SMILES

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

[ccp4bb] ChEBI and SMILES

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 To unsubscribe from the CCP4BB list, click the