On Feb 11, 2025, at 10:06, Chris Swain via OpenBabel-discuss
wrote:
> I want to convert some very large sdf files to SMILES. I know that some
> structures will fail to convert.
>
> Is it possible to do the conversion creating two files, one containing the
> valid SMILES and another file conta
If you use the -e option, I think it will write out an empty SMILES with
the title. Or was this something I didn't add in the end...
On Wed 12 Feb 2025, 20:34 Chris Swain via OpenBabel-discuss, <
openbabel-discuss@lists.sourceforge.net> wrote:
> Hi,
>
> Many thanks for the prompt response,
> Chee
I don’t think at the moment, we have something that copies any entries
with errors. It’s a useful idea.
-Geoff
On Feb 11, 2025 at 4:06:09 AM, Chris Swain via OpenBabel-discuss <
openbabel-discuss@lists.sourceforge.net> wrote:
> Hi,
>
> I want to convert some very large sdf files to SMILES. I k
Hi,
Many thanks for the prompt response,
Cheers
Chris
> On 12 Feb 2025, at 20:19, Geoffrey Hutchison
> wrote:
>
> I don’t think at the moment, we have something that copies any entries with
> errors. It’s a useful idea.
>
> -Geoff
>
> On Feb 11, 2025 at 4:06:09 AM, Chris Swain via OpenBabel
Hi,
I want to convert some very large sdf files to SMILES. I know that some
structures will fail to convert.
Is it possible to do the conversion creating two files, one containing the
valid SMILES and another file containing the records that failed to convert?
Either as a sdf file or simply a
