[Rdkit-discuss] ROMol getConformer returning the copy of a conformer

2013-09-03 Thread Jan Domanski
Hi, I'm trying to trivially modify the coordinates of the 0th atom of the 0th conformer in a (3D) ROMol called m. To do that I need to get the conformer: RDKit::ROMol m = ...; RDKit::Conformer conf = m.getConformer(-1); int idx = 0; // Get coordinates of 0th atom double x =

[Rdkit-discuss] 2D pharmacophore question

2013-09-03 Thread Patrick Walters
Hi All, I was working through the 2D pharmacophore example in the Getting Started docs http://www.rdkit.org/docs/GettingStartedInPython.html#d-pharmacophore-fingerprints and I threw an exeception that I don't understand. Here's my code == #!/usr/bin/env python

Re: [Rdkit-discuss] ROMol getConformer returning the copy of a conformer

2013-09-03 Thread Paul Emsley
On 03/09/13 20:21, Jan Domanski wrote: Hi, I'm trying to trivially modify the coordinates of the 0th atom of the 0th conformer in a (3D) ROMol called m. To do that I need to get the conformer: RDKit::ROMol m = ...; RDKit::Conformer conf = m.getConformer(-1); guessing somewhat, that

Re: [Rdkit-discuss] ROMol getConformer returning the copy of a conformer

2013-09-03 Thread Jan Domanski
Thanks Paul! That was a very silly assignment by reference question - coming from python-land this is unexpected ;) Thanks again, Jan -- Learn the latest--Visual Studio 2012, SharePoint 2013, SQL 2012, more! Discover