Re: [Rdkit-discuss] MCSS searching problem for fused ring system

2018-02-27 Thread Shuai Liu 
Hi Greg,


That'll be awesome! Thanks in advance!


Best,

Shuai


From: Greg Landrum <greg.land...@gmail.com>
Sent: Tuesday, February 27, 2018 11:25:44 PM
To: Shuai Liu
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] MCSS searching problem for fused ring system

Hi Shuai,

Thanks for drawing attention to that bug again. I will try to take a look and 
get it fixed.

-greg


On Tue, Feb 20, 2018 at 10:11 PM, Shuai Liu 
<sh...@silicontx.com<mailto:sh...@silicontx.com>> wrote:

Hi all,


I encountered a mcss issue for the fused ring system. The image file attached 
shows the code and structures (input/output). The jupyter notebook code and 
ligand sdf files are also attached. It seems that the output mcss is not a 
completed ring although completeRingsOnly option is True. This issue is similar 
to a related bug report here https://github.com/rdkit/rdkit/issues/945 and I 
appreciate if someone could help fix this bug from the source code!


Thanks in advance!

Shuai


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Re: [Rdkit-discuss] MCSS searching problem for fused ring system

2018-02-27 Thread Greg Landrum 
Hi Shuai,

Thanks for drawing attention to that bug again. I will try to take a look
and get it fixed.

-greg


On Tue, Feb 20, 2018 at 10:11 PM, Shuai Liu  wrote:

> Hi all,
>
>
> I encountered a mcss issue for the fused ring system. The image file
> attached shows the code and structures (input/output). The jupyter notebook
> code and ligand sdf files are also attached. It seems that the output mcss
> is not a completed ring although completeRingsOnly option is True. This
> issue is similar to a related bug report here https://github.com/rdkit/
> rdkit/issues/945 and I appreciate if someone could help fix this bug from
> the source code!
>
>
> Thanks in advance!
>
> Shuai
>
>
> This email message is for the sole use of the intended recipient(s) and
> may contain confidential and privileged information. Any unauthorized
> review, use, disclosure or distribution is prohibited. If you are not the
> intended recipient, please contact the sender by reply email and destroy
> all copies of the original message. If you are the intended recipient,
> please be advised that the content of this message is subject to access,
> review and disclosure by the sender's Email System Administrator.
>
> 
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> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
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> Rdkit-discuss@lists.sourceforge.net
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