Any plan to support sdf as 3D molecules output format?
Dear Chimera hackers,
This might be nice, because mol2 is not supported by rdkit while sdf is. It would ensure that molecules saved from chimera can be properly read in by rdkit (hopefully).
Regards, F.
Hi Francois, We are unlikely to add anything other than bug fixes to Chimera at this point. I have opened an enhancement-request ticket for this in the ChimeraX database, so that eventually you could use ChimeraX for this.
--Eric
Eric Pettersen UCSF Computer Graphics Lab
On Sep 11, 2023, at 1:48 AM, Francois Berenger via Chimera-users chimera-users@cgl.ucsf.edu wrote:
Dear Chimera hackers,
This might be nice, because mol2 is not supported by rdkit while sdf is. It would ensure that molecules saved from chimera can be properly read in by rdkit (hopefully).
Regards, F.
Chimera-users mailing list -- chimera-users@cgl.ucsf.edu To unsubscribe send an email to chimera-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimera-users@cgl.ucsf.edu/
I'm perfectly fine if this goes into ChimeraX. That would give me a good reason to switch then.
On Tue, Sep 12, 2023 at 2:51 AM Eric Pettersen pett@cgl.ucsf.edu wrote:
Hi Francois, We are unlikely to add anything other than bug fixes to Chimera at this point. I have opened an enhancement-request ticket for this in the ChimeraX database, so that eventually you could use ChimeraX for this.
--Eric
Eric Pettersen UCSF Computer Graphics Lab
On Sep 11, 2023, at 1:48 AM, Francois Berenger via Chimera-users <
chimera-users@cgl.ucsf.edu> wrote:
Dear Chimera hackers,
This might be nice, because mol2 is not supported by rdkit while sdf is. It would ensure that molecules saved from chimera can be properly read in by rdkit (hopefully).
Regards, F.
Chimera-users mailing list -- chimera-users@cgl.ucsf.edu To unsubscribe send an email to chimera-users-leave@cgl.ucsf.edu Archives:
https://mail.cgl.ucsf.edu/mailman/archives/list/chimera-users@cgl.ucsf.edu/
participants (2)
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Eric Pettersen
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Francois Berenger