Emma-EBI
Emma-EBI
A search for iodobenzene (https://www.ebi.ac.uk/chembl/g/#substructure_search_results/Ic1ccccc1) gave results with incorrect highlighting of the substructure. Check both the substructure endpoint from the web services and the highlighting endpoint from beaker.
ChEMBL is using RDKit to generate SMILES but a discrepancy in the SMILES in ChEMBL versus those generated by RDKit (version 2022.09.4) was identified: e.g. Version 2022.09.4 RDKit SMILES: CO[C@H]1CC@HCc2cc(cc(Cl)c2O)NC(=O)C(C)=CCCC@HC@@HC(C)=CC@H[C@H]1O...
There is potentially a discrepancy between the number of indications returned through the API vs. interface. e.g. 96 distinct indications associated with CHEMBL359744 in v29 but only 49 of these...
e.g. https://www.ebi.ac.uk/chembl/api/data/similarity/O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C/95.json?limit=1000&only=molecule_chembl_id
This substructure search (https://www.ebi.ac.uk/chembl/g/#flexmatch_search_results/Nc1cc2ccc(-c3ccccc3)cc2cn1) has no hits but should return CHEMBL3752213.
This display is great but I have a couple of queries: Occasionally the label is not displayed at the chiral centre In one case there is a mismatch between the...
I can find the compound below by a connectivity structure search using SMILES input but not using the search bar, is this correct? https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL3798652/
Works in the search bar but not in structure search, I'm not sure why (the vast majority of SMILES work well). O=C(NC(C(C1=CC=CC=C12)=NNC2=O)C(N/N=C(C)/C3=CC=CC(Br)=C3)=O)C4=CC=CC=C4
**Consider adding:** SMILES list search functionality on the ChEMBL interface List search for names, InChI key, ChEMBL_ID
Re Helpdesk ticket 407833, 376569 (and others) It's not currently possible to download a CSV/TSV table with selected columns or compounds from the interface, several users have asked if this...