[Cod-bugs] How to download SMILES from COD?

江頭 啓 Hiromu Egashira egashira at ono.co.jp
Mon May 14 09:16:14 EEST 2018


Dear  Andrius,

I truly appreciate your quick reply. I could download the SMILES file!
Thank you again.

Regards,
Hiromu

2018-05-13 22:37 GMT+09:00 Andrius Merkys <andrius.merkys at gmail.com>:

> Dear Hiromu,
>
> you may download the whole SMILES file (allcod.smi) or its parts from
> http://www.crystallography.net/cod/smi/. You may also use Subversion
> protocol to obtain these files from svn://www.crystallography.net/cod/smi.
>
> Hope it helps,
> Andrius
> On 05/13/2018 04:02 PM, 江頭 啓 Hiromu Egashira wrote:
>
> Dear COD administrator,
>
> I'm Hiromu Egashira, computer chemist, belong to ONO Pharmaceutical in
> Japan. COD is quite useful for me to search ligand crystal data.
> I would like to search many compounds at once, so I would like to download
> the SMILES from COD. I found the page "Obtaining COD", but I couldn't find
> how to download SMILES. I think you have SMILES file, because you write "substructure
> search by SMILES is currently available in a subset of COD containing
> 160697 structures."
> I will appreciate if you could answer my question.
>
> regards,
>
> Hiromu
>
> ------------------------------------------------------------
> ----------------------------------------
>
> Hiromu Egashira
>
> Group Head, Group II, Medicinal Chemistry Laboratories III
>
> ONO Pharmaceutical Co., Ltd.
>
> 3-1-1 Sakurai, Shimamoto-cho, Mishima-gun, Osaka
> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaps.google.com%2F%3Fq%3D3-1-1%2BSakurai%2C%2BShimamoto-cho%2C%2BMishima-gun%2C%2BOsaka%26entry%3Dgmail%26source%3Dg&data=02%7C01%7CKaren.Williams%40crl.com%7C08cdf87ea09a441d1afd08d58a5e1631%7C374f8930e1504031bb35483215fe5900%7C0%7C0%7C636567059072351027&sdata=nMmYFhEeBKNiM6R8oXrG4ADH%2BFoiaRRtVlNeC6NZH6k%3D&reserved=0>
>  618-8585, Japan
>
> Phone +81-75-961-1151 <+81%2075-961-1151>, Fax +81-75-962-9314
> <+81%2075-962-9314>
>
> ------------------------------------------------------------
> ----------------------------------------
>
>
>
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>
> --
> Andrius Merkys
> Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325 <https://maps.google.com/?q=Saul%C4%97tekio+al.+7,+room+V325&entry=gmail&source=g>
> LT-10257 Vilnius, Lithuania
>
>
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