Re: [Rdkit-discuss] An ultimate way to compute 3D coordinates?

[Paul E. <pe...@mr...>]

On 05/04/14 19:04, Michal Krompiec wrote:


> For example, it does not work well
> for long conjugated oligomers - sometimes it produces molecular knots
> instead of straight strands, and is quite slow for large systems.

Can you expand on that? What sort of long conjugated oligomers were you 
looking at? What was the nature of the input from which you were making 
rdkit molecules?


Paul.