From quinnycamp at meta.com Fri Aug 1 17:37:58 2025 From: quinnycamp at meta.com (Quinny Campbell) Date: Fri, 1 Aug 2025 14:37:58 +0000 Subject: [Cod-bugs] A quick list of crystals with SMILES Message-ID: Hello, I am Quinny, PhD student, and I'm working on developing AI tools to support crystallization works. I'd love to access a quick list of all molecules in COD. Also, I'd like to get SMILES if it exists (I see that it's only a bit less than 250k so far). Is there an easy way to do this? I don't need ANY of cif files ? just identifier, name, SMILES, and molecular formula. Preferably no duplicates, but I can deduplicate if needed. I tried to obtain COD by downloading it via subversion. My disk space maximized out, as it is 158 GiB so far. I quickly realized that downloading the entire COD isn't the best solution. There's no way to do multiple queries quickly via web. What options do I have? Thanks! Quinny -- 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: