Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids

1 1 0 0 0 0 > > 2 4 2 0 0 0 0 > > 2 3 1 0 0 0 0 > > M END > > =MOL file above this > > > > > > *From:* Greg Landrum > *Sent:* Friday, July 16, 2021 11:38 PM > *To:* Webster Homer > *Cc:* rdkit-discuss@lists.s

Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids

From: Greg Landrum Sent: Friday, July 16, 2021 11:38 PM To: Webster Homer Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids [WARNING – EXTERNAL EMAIL] Do not open links or attachments unless you recognize the

Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids

Hi Webster, Without seeing an actual query I am inclined to believe that it’s not a bug. The problem is more likely a query which has not been drawn explicitly or an easily made mistake in the way the cartridge is being used. Assuming that the aldehyde queries have been drawn with an explicit H a

[Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids

We use RDKit Postgresql cartridge as our substructure searcher. When a user sketches an aldehyde and submits the mol fle as the query. RD Kit returns aldehydes, but also returns ketones and acids. Is this a bug? This message and any attachment are confidential and may be privileged or otherwi