Sure you can do this by setting the molecule's "_Name" property before each
call to SDWriter.write().
Here's a short example:
In [15]: sio = StringIO()
In [16]: w = Chem.SDWriter(sio)
In [17]: basen = m.GetProp('_Name')
In [18]: for conf in m.GetConformers():
...: cid = conf.GetId()
...: nm = "{}-{}".format(basen,cid)
...: m.SetProp('_Name',nm)
...: w.write(m,confId=cid)
...:
In [19]: w.flush()
In [20]: print(sio.getvalue()[:20])
mol1-0
RDKit
This just adds a conformation ID to the end of whatever the molecule's name
starts out as.
Hope this helps,
-greg
On Wed, Jun 14, 2017 at 5:00 AM, Francois BERENGER <
beren...@bioreg.kyushu-u.ac.jp> wrote:
> Hello,
>
> I am generating conformers.
>
> When I write them out, I'd like that they are named like this:
>
> molName_001
> molName_002
> ...
>
> So that, down the line, I know with which conformer of which molecule
> I am working with.
>
> So: "parent" molecule name followed by one '_' then the conformer Id
> in a fixed format.
>
> Is it possible to do so with a Chem.SDWriter?
>
> Thanks a lot,
> Francois.
>
>
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