Browsing by Subject "Chemical informatics"

Welcome to CORA the Cork Open Research Archive

Browsing by Subject "Chemical informatics"

Sort by: Order: Results:

  • O'Boyle, Noel M.; Banck, Michael; James, Craig A.; Morley, Chris; Vandermeersch, Tim; Hutchison, Geoffrey R. (Chemistry Central, 2011-10-07)
    Background A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto ...
  • O'Boyle, Noel M.; Guha, Rajarshi; Willighagen, Egon L.; Adams, Samuel E.; Alvarsson, Jonathan; Bradley, Jean-Claude; Filippov, Igor V.; Hanson, Robert M.; Hanwell, Marcus D.; Hutchison, Geoffrey R.; James, Craig A James; Jeliazkova, Nina; Lang, Andrew SID; Langner, Karol M.; Lonie, David C.; Lowe, Daniel M.; Pansanel, Jérôme; Pavlov, Dmitry; Spjuth, Ola; Steinbeck, Christoph; Tenderholt, Adam L.; Theisen, Kevin J.; Murray-Rust, Peter (Chemistry Central, 2011-10-14)
    Background The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting ...