On 03/04/2021 00:03, Andrew Dalke wrote:
Hi Ling,
On Apr 2, 2021, at 16:23, Ling Chan wrote:
Thank you Francois, I took a look at your code and borrowed parts of
it to rejoin two molecules. It seems like my problem is solved. I
eventually arrived at something like example 4 in
Hi Ling,
> On Apr 2, 2021, at 16:23, Ling Chan wrote:
>
> Thank you Francois, I took a look at your code and borrowed parts of it to
> rejoin two molecules. It seems like my problem is solved. I eventually
> arrived at something like example 4 in
>
Thank you Francois, I took a look at your code and borrowed parts of it to
rejoin two molecules. It seems like my problem is solved. I eventually
arrived at something like example 4 in
https://www.programcreek.com/python/example/123334/rdkit.Chem.CombineMols
(which I discovered a bit late).
On Mar 31, 2021, at 21:55, Ling Chan wrote:
> I am trying to do something that I think is quite simple, but I have not
> figured out a simple way. Don't know if I am missing something. I am sure
> that ultimately I can figure it out, but I wonder if there is a good way.
If you can work in
Ling Chan mailto:lingtrek...@gmail.com>>
*Sent:* Thursday, April 1, 2021 5:08 PM
*To:* Mark Mackey mailto:m...@cresset-group.com>>
*Cc:* RDKit mailto:rdkit-discuss@lists.sourceforge.net>>
*Subject:* Re: [Rdkit-discuss] rejoining pairs of fragments after
fragmenti
From: Ling Chan
Sent: Thursday, April 1, 2021 5:08 PM
To: Mark Mackey
Cc: RDKit
Subject: Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a
molecule
>> I did manage to achieve what I want by going through
>> Chem.MolFragmentToSmiles and
esset-group.com *web:
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> skype: mark_cresset
>
>
>
>
>
>
>
> *From:* Ling Chan
> *Sent:*
> *Mark Mackey*
>>
>> *Chief Scientific Officer*
>>
>> *Cresset*
>>
>> New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8
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>&
web:
> www.cresset-group.comskype: mark_cresset
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>
>
>
> *From:* Ling Chan
> *Sent:* 31 March 2021 20:56
> *To:* RDKit
> *Subject:* [Rdkit-discuss] rejoining pairs of fragments after fragmenting
> a molecule
>
>
>
> Dear Colleagues,
>
&g
)7595 099165fax: +44 (0)1223 853667
email: m...@cresset-group.com<mailto:m...@cresset-group.com>web:
www.cresset-group.com<http://www.cresset-group.com/>skype: mark_cresset
From: Ling Chan
Sent: 31 March 2021 20:56
To: RDKit
Subject: [Rdkit-discuss] rejoining pairs of fra
On 01/04/2021 04:55, Ling Chan wrote:
Dear Colleagues,
I am trying to do something that I think is quite simple, but I have
not figured out a simple way. Don't know if I am missing something. I
am sure that ultimately I can figure it out, but I wonder if there is
a good way.
I fragmented a
Dear Colleagues,
I am trying to do something that I think is quite simple, but I have not
figured out a simple way. Don't know if I am missing something. I am sure
that ultimately I can figure it out, but I wonder if there is a good way.
I fragmented a molecule with some rules, using
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