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
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
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
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
> 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,
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
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
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