Have you looked at GetMolFrags?
if you define
>m=MolFromSmiles('CCC.CCCCCC')
then
>rdmolops.GetMolFrags(m,asMols=True)
returns two molecules, keeping any coordinates or non-computed properties
in the process.
Jason Biggs
On Wed, Mar 10, 2021 at 9:42 AM Shani Zev <levishan...@gmail.com> wrote:
> Hi all,
> I have mol object that contains two molecules, I want to delete one of the
> molecules but without going through smiles (if I will go through smiles it
> could be easy but I need to do it directly for the mol object.)
> There is a way to get to each molecule while they are in the same mol
> object?
> just for a simple example:
> [image: image.png]
> I finally want to write from mol object to coordinates file and when I
> have it together it overlapping.
> thank you very much,
> Shani
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