Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-18 Thread Peter S. Shenkin
Peter S. Shenkin <shen...@gmail.com> > Sent: Thursday, November 17, 2016 11:23 PM > Subject: Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a > bit off-topic) > To: <rdkit-discuss@lists.sourceforge.net> > > > > > On 17 Nov 2016, at 4:12 PM, Dimitri M

Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-18 Thread Téletchéa Stéphane
Le 18/11/2016 à 09:16, Greg Landrum a écrit : > Fixing the larger problems is a *lot* of work and not something that > is likely to happen quickly, but there is some low-hanging fruit (like > cutting crossed bonds) that I ought to be able to do something about.[1] > > -greg > [1] the trick is to

Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-18 Thread David Cosgrove
n...@gmail.com> > Sent: Thursday, November 17, 2016 11:23 PM > Subject: Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a > bit off-topic) > To: <rdkit-discuss@lists.sourceforge.net> > > > > > On 17 Nov 2016, at 4:12 PM, Dimitri Maziuk <dmaz...@bm

Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-18 Thread Greg Landrum
as possible, creating drawings that look like Möbius strips. _ From: Peter S. Shenkin <shen...@gmail.com> Sent: Thursday, November 17, 2016 11:23 PM Subject: Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic) To: <rdki

Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-17 Thread Peter S. Shenkin
> On 17 Nov 2016, at 4:12 PM, Dimitri Maziuk wrote: > > Philosophically speaking, there must exist molecules for which a legible > 2D projection is simply not possible. Hi, I don't think that 2D projection of a 3D structure is an appropriate paradigm for 2D depiction,

Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-17 Thread Dimitri Maziuk
On 11/17/2016 02:41 PM, Peter S. Shenkin wrote: ... > I have to say that Marvin displays the connectivity of the structures much > more > clearly than RDKit. Philosophically speaking, there must exist molecules for which a legible 2D projection is simply not possible. PubChem CID 2537 comes

Re: [Rdkit-discuss] GenerateDepictionMatching[23]DStructure (a bit off-topic)

2016-11-17 Thread Téletchéa Stéphane
Le 17/11/2016 à 18:01, David Cosgrove a écrit : > Hi All, > > I'm currently working on transferring the 2 Python functions > GenerateDepictionMatching2DStructure and the 3D equivalent into the C++ > core so they will be available to all users of the toolkit. Can anyone > supply example test cases