Hi all,
Has anyone tried implementing or using a group to atom masking strategy in
RDKit? By this I mean taking a piece of a molecule and representing it as a
single atom. Here is an example:
O could be represented as [But]O, where the atom [But] represents the
four carbon chain.
I
Where would you want to use this?
Is it for depiction (i.e. drawing molecules) or something else?
-greg
On Tue, Sep 26, 2017 at 10:12 PM, Kovas Palunas
wrote:
> Hi all,
>
>
> Has anyone tried implementing or using a group to atom masking strategy in
> RDKit? By this I mean taking a piece of a
er 27, 10:13 PM
Subject: Re: [Rdkit-discuss] Masking groups as atoms in RDKit
To: Kovas Palunas
Cc: rdkit-discuss@lists.sourceforge.net
I'm afraid that there's likely to be rather a lot of devil hiding in the
details (as is so often the case).
A simple example of one problem: le
odic table module in RDKit. Is it
> possible to add these atoms there?
>
> - Kovas
>
>
> From: Greg Landrum
> Sent: Wednesday, September 27, 10:13 PM
> Subject: Re: [Rdkit-discuss] Masking groups as atoms in RDKit
> To: Kovas Palunas
> Cc: rdkit-discuss@lists.sourceforge.
04 AM
To: Kovas Palunas
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Masking groups as atoms in RDKit
Where would you want to use this?
Is it for depiction (i.e. drawing molecules) or something else?
-greg
On Tue, Sep 26, 2017 at 10:12 PM, Kovas Palunas
mailto:kovas
nesday, September 27, 2017 2:27:04 AM
> *To:* Kovas Palunas
> *Cc:* rdkit-discuss@lists.sourceforge.net
> *Subject:* Re: [Rdkit-discuss] Masking groups as atoms in RDKit
>
> Where would you want to use this?
> Is it for depiction (i.e. drawing molecules) or something else?
>
t to interact with).
There are probably still edge cases i'm not seeing... but maybe it's
still worth a try? I saw there was a periodic table module in RDKit.
Is it possible to add these atoms there?
- Kovas
From: Greg Landrum
Sent: Wednesday, September 27, 10:13 PM
Subject
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