From danao at psc.edu Mon Feb 10 20:30:09 2025 From: danao at psc.edu (Dana O'Connor) Date: Mon, 10 Feb 2025 13:30:09 -0500 Subject: [Cod-bugs] How to Tell if a Structure is Theoretical? Message-ID: Hi there, I'm trying to assemble a database of theoretical (i.e. unsynthesized structures) with some contributions from the COD. I wasn't sure how to tell if a structure was theoretical or was an "actual" crystal structure? Thanks, Dana -- Dana O'Connor, PhD Machine Learning Research Scientist AI/Big Data Group Pittsburgh Supercomputing Center -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: From andrius.merkys at gmail.com Tue Feb 11 09:27:01 2025 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Tue, 11 Feb 2025 09:27:01 +0200 Subject: [Cod-bugs] How to Tell if a Structure is Theoretical? In-Reply-To: References: Message-ID: Hi Dana, On 2025-02-10 20:30, Dana O'Connor wrote: > I'm trying to assemble a database of theoretical (i.e. unsynthesized > structures) with some contributions from the COD. I wasn't sure how to > tell if a structure was theoretical or was an "actual" crystal structure? Theoretical structures in the COD are marked with CIF data item '_cod_struct_determination_method' value 'theoretical'. Thus if you are trying to determine this from CIF files, look for the following CIF data item and value pair: _cod_struct_determination_method theoretical If you are working with COD's SQL database, in 'data' table there is a field named 'method', which for theoretical structures will have value of 'theoretical'. Other values or NULL mean that the structure is (most likely) experimental. If you are working with COD search page (https://www.crystallography.net/cod/search.html), theoretical structures are excluded by default. Hope this helps, Andrius -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From andrius.merkys at gmail.com Tue Feb 11 09:37:16 2025 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Tue, 11 Feb 2025 09:37:16 +0200 Subject: [Cod-bugs] How to Tell if a Structure is Theoretical? In-Reply-To: References: Message-ID: <3102013f-acd0-4da0-9676-2a5fa130c44f@gmail.com> On 2025-02-10 20:30, Dana O'Connor wrote: > I'm trying to assemble a database of theoretical (i.e. unsynthesized > structures) with some contributions from the COD. I wasn't sure how to > tell if a structure was theoretical or was an "actual" crystal structure? By the way, the COD has a "sister" database for theoretical structures, TCOD: https://www.crystallography.net/tcod/ Best, Andrius -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From danao at psc.edu Tue Feb 11 18:20:53 2025 From: danao at psc.edu (Dana O'Connor) Date: Tue, 11 Feb 2025 11:20:53 -0500 Subject: [Cod-bugs] How to Tell if a Structure is Theoretical? In-Reply-To: <3102013f-acd0-4da0-9676-2a5fa130c44f@gmail.com> References: <3102013f-acd0-4da0-9676-2a5fa130c44f@gmail.com> Message-ID: Hi Andrius, Yes I found the TCOD almost immediately after sending you the first email ?. Thanks for the response though, I think more databases should have this theoretical "sister" to help researchers. Thanks, Dana On Tue, Feb 11, 2025 at 2:37?AM Andrius Merkys wrote: > On 2025-02-10 20:30, Dana O'Connor wrote: > > I'm trying to assemble a database of theoretical (i.e. unsynthesized > > structures) with some contributions from the COD. I wasn't sure how to > > tell if a structure was theoretical or was an "actual" crystal structure? > > By the way, the COD has a "sister" database for theoretical structures, > TCOD: https://www.crystallography.net/tcod/ > > Best, > Andrius > > -- > Andrius Merkys > Vilnius University Institute of Biotechnology, Saul?tekio al. 7 > LT-10257 Vilnius, Lithuania > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: