Re: [Rdkit-discuss] Masking groups as atoms in RDKit

[Greg Landrum]

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 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.
>
>
> In my case I'm particularly interested is using this strategy to represent
> large biological molecules / molecule pieces, such as coenzyme A.
>
>
> If I were to implement this myself, is there a place in RDKit where atom
> types can be defined?
>
>
> Thanks!
>
>
>  - Kovas
>
>
> 
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[Rdkit-discuss] Masking groups as atoms in RDKit

[Kovas Palunas]

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.


In my case I'm particularly interested is using this strategy to represent 
large biological molecules / molecule pieces, such as coenzyme A.


If I were to implement this myself, is there a place in RDKit where atom types 
can be defined?


Thanks!


 - Kovas

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