From egashira at ono.co.jp Mon May 14 09:16:14 2018 From: egashira at ono.co.jp (=?UTF-8?B?5rGf6aCt44CA5ZWTIEhpcm9tdSBFZ2FzaGlyYQ==?=) Date: Mon, 14 May 2018 15:16:14 +0900 Subject: [Cod-bugs] How to download SMILES from COD? In-Reply-To: References: Message-ID: 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 : > 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, ?? ? 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 > > 618-8585, Japan > > Phone +81-75-961-1151 <+81%2075-961-1151>, Fax +81-75-962-9314 > <+81%2075-962-9314> > > ------------------------------------------------------------ > ---------------------------------------- > > > > _______________________________________________ > Cod-bugs mailing listCod-bugs at lists.crystallography.nethttp://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs > > > -- > Andrius Merkys > Vilnius University Institute of Biotechnology, Saul?tekio al. 7, room V325 > LT-10257 Vilnius, Lithuania > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From andrius.merkys at gmail.com Mon May 14 09:31:50 2018 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Mon, 14 May 2018 09:31:50 +0300 Subject: [Cod-bugs] How to download SMILES from COD? In-Reply-To: References: Message-ID: <7013b2d6-9bb8-6bb2-edc1-1efb4ea0c4a6@gmail.com> Dear Hiromu, glad to hear it helped! Thanks for using the COD! Best wishes, Andrius On 05/14/2018 09:16 AM, ???? Hiromu Egashira wrote: > 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 >: > > 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, ???? 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 ?618-8585, Japan >> >> Phone?+81-75-961-1151 , Fax?+81-75-962-9314 >> >> ---------------------------------------------------------------------------------------------------- >> >> >> >> >> _______________________________________________ >> Cod-bugs mailing list >> Cod-bugs at lists.crystallography.net >> http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs > > -- > Andrius Merkys > Vilnius University Institute of Biotechnology, Saul?tekio al. 7, room V325 > LT-10257 Vilnius, Lithuania > > -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7, room V325 LT-10257 Vilnius, Lithuania -------------- next part -------------- An HTML attachment was scrubbed... URL: