From asabbah at ucalgary.ca Tue May 8 17:33:44 2018 From: asabbah at ucalgary.ca (Ayah Sabbah) Date: Tue, 8 May 2018 14:33:44 +0000 Subject: [Cod-bugs] Database Message-ID: Hello, I am trying to use the software and was wondering if montmorillonite and nontronite are in your database. Na-Montmorillonite formula: Na0.3(AlMg)2Si4O10(OH)2*H2O Nontronite formula: (NaCa)0.3Fe(III)2(SiAl)4O10(OH)2*H2O Please let me know and thanks, Ayah -------------- next part -------------- An HTML attachment was scrubbed... URL: From egashira at ono.co.jp Sun May 13 16:02:33 2018 From: egashira at ono.co.jp (=?UTF-8?B?5rGf6aCt44CA5ZWTIEhpcm9tdSBFZ2FzaGlyYQ==?=) Date: Sun, 13 May 2018 22:02:33 +0900 Subject: [Cod-bugs] How to download SMILES from COD? Message-ID: 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> ------------------------------------------------------------ ---------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: From andrius.merkys at gmail.com Sun May 13 16:37:01 2018 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Sun, 13 May 2018 16:37:01 +0300 Subject: [Cod-bugs] How to download SMILES from COD? In-Reply-To: References: Message-ID: 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: