Project lead
Saulius Gražulis
Project team
- Anastasija Kudrevceva
- Andrius Merkys
- Anton Valickij
- Lukas Beržinis
Former members
- Aleksandras Konovalovas
Project overview
Crystallography Open Database (COD) is the largest open-access collection of experimental small-molecule crystal structures. Launched in 2003, the COD has collected over 500 thousands of records published in the scientific press, as well as contributed by the crystallographic community. The COD aims to collect all known experimentally solved small-molecule crystal structures and to provide them on a community platform open for curation by scientists worldwide, following the successful example of Wikipedia.
Publications
Vaitkus, A., Merkys, A., Sander, T., Quirós, M., Thiessen, P. A., Bolton, E. E. & Gražulis, S. (2023). A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database. Journal of Cheminformatics, 15. https://doi.org/10.1186/s13321-023-00780-2 (BibTeX, plain text)
Merkys, A., Vaitkus, A., Grybauskas, A., Konovalovas, A., Quirós, M. & Gražulis, S. (2023). Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions. Journal of Cheminformatics, 15. https://doi.org/10.1186/s13321-023-00692-1 (BibTeX, plain text)
Vaitkus, A., Merkys, A. & Gražulis, S. (2021). Validation of the Crystallography Open Database using the Crystallographic Information Framework. Journal of Applied Crystallography, 54(2), 661-672. https://doi.org/10.1107/S1600576720016532 (BibTeX, plain text)
Quirós, M., Gražulis, S., Girdzijauskaitė, S., Merkys, A. & Vaitkus, A. (2018). Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. Journal of Cheminformatics, 10. https://doi.org/10.1186/s13321-018-0279-6 (BibTeX, plain text)
Merkys, A., Vaitkus, A., Butkus, J., Okulič-Kazarinas, M., Kairys, V. & Gražulis, S. (2016). COD::CIF::Parser: an error-correcting CIF parser for the Perl language. Journal of Applied Crystallography, 49(1), 292–301. https://doi.org/10.1107/S1600576715022396 (BibTeX, EndNote/Refer, plain text)
Gražulis, S., Merkys, A., Vaitkus, A. & Okulič-Kazarinas, M. (2015). Computing stoichiometric molecular composition from crystal structures. Journal of Applied Crystallography, 48(1), 85-91. https://doi.org/10.1107/S1600576714025904 (BibTeX, EndNote/Refer, plain text)
Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L., Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T. & LeBail, A. (2012). Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research, 40, D420-D427. https://doi.org/10.1093/nar/gkr900 (BibTeX, EndNote/Refer, plain text)
Gražulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P. & Le Bail, A. (2009). Crystallography Open Database – an open-access collection of crystal structures. Journal of Applied Crystallography, 42, 726-729. https://doi.org/10.1107/S0021889809016690 (BibTeX, EndNote/Refer, plain text)