Re: [Rdkit-discuss] Plotting values next to atoms

2018-11-09 Thread John Mayfield
Well since someone suggested hacking B factors and using Pymol... not using RDKit but CCCOCC |$_AV:;;;3.14$| AV=Atom Value, round tripped through MOLfile and ChemAxon extended SMILES. [image: image.png] Live Depiction:

Re: [Rdkit-discuss] Plotting values next to atoms

2018-11-05 Thread Francois Berenger
On 03/11/2018 04:27, Greg Landrum wrote: Hi Eric, On Fri, Nov 2, 2018 at 2:00 PM Eric Jonas wrote: Hello! I'm trying to figure out if there's any known or sane way to automatically plot numerical values adjacent to atoms using the rdkit drawing machinery. Ideally I'd like to annotate certain

Re: [Rdkit-discuss] Plotting values next to atoms

2018-11-02 Thread Greg Landrum
Hi Eric, On Fri, Nov 2, 2018 at 2:00 PM Eric Jonas wrote: > Hello! I'm trying to figure out if there's any known or sane way to > automatically plot numerical values adjacent to atoms using the rdkit > drawing machinery. Ideally I'd like to annotate certain atoms > programmatically with values.

Re: [Rdkit-discuss] Plotting values next to atoms

2018-11-02 Thread Dimitri Maziuk via Rdkit-discuss
On 11/02/2018 07:59 AM, Eric Jonas wrote: > Hello! I'm trying to figure out if there's any known or sane way to > automatically plot numerical values adjacent to atoms using the rdkit > drawing machinery. Ideally I'd like to annotate certain atoms > programmatically with values. This draws atom