[Cod-bugs] Download using subversion or rsync not working

[Noel O'Boyle]

Thanks Andrius, I should have asked about the SMILES first. That's great.

Regards,
    Noel

On Fri, 24 Jul 2020 at 11:58, Andrius Merkys <andrius.merkys at gmail.com>
wrote:

> Hi Noel,
>
> On 2020-07-23 18:16, Noel O'Boyle wrote:
> > Could I ask an additional question - the sync is in progress, but I'm
> > wondering whether it will include SMILES for the molecules? This is
> > really what I'm interested in, so I'm wondering do I have to do that
> > conversion myself. If so, what conversion procedure do you recommend?
>
> rsync for rsync://www.crystallography.net/cif/ will download only CIF
> files. You can download the whole COD SMILES collection as a single file
> from here:
>
> https://www.crystallography.net/cod/smi/allcod.smi
>
> These are manually curated SMILES descriptors, derived
> semi-automatically as a result of an ongoing project led by Miguel
> Quirós Olozábal. The process of their derivation is described in detail
> in Quirós et al. 2018, doi:10.1186/s13321-018-0279-6.
>
> Hope this helps,
> Andrius
>
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