Re: [Rdkit-discuss] origin of GetO3A?

2017-05-26 Thread Paolo Tosco
Dear Hannes, in that case they are computed on the fly. Passing them in is a way to same time if you invoke GetO3A multiple times with the same molecules, just different conformations. Cheers, p. On 05/26/17 15:53, Hannes Loeffler wrote: On Thu, 25 May 2017 10:25:36 +0100 Paolo Tosco wrote

Re: [Rdkit-discuss] origin of GetO3A?

2017-05-26 Thread Hannes Loeffler
On Thu, 25 May 2017 10:25:36 +0100 Paolo Tosco wrote: > Dear Hannes, > > the Open3DALIGN algorithm is described here: > > /Journal of Computer-Aided Molecular Design/ *2011*, /25/, 777-783 > doi > > Cheers, > p. Many thanks. This is really useful

Re: [Rdkit-discuss] origin of GetO3A?

2017-05-25 Thread Paolo Tosco
Dear Hannes, the Open3DALIGN algorithm is described here: /Journal of Computer-Aided Molecular Design/ *2011*, /25/, 777-783 doi Cheers, p. On 05/25/17 10:06, Hannes Loeffler wrote: Hi, I am just trying to figure out how the Open3DALIGN works (

[Rdkit-discuss] origin of GetO3A?

2017-05-25 Thread Hannes Loeffler
Hi, I am just trying to figure out how the Open3DALIGN works (rdkit.Chem.rdMolAlign.GetO3A()). The original code seems to suggest that it uses M. Petitjean's SDM/RMS algorithm. Is that right? Many thanks, Hannes. -- Ch