%0 Journal Article %1 OBoyle2011Open %A O'Boyle, Noel M. %A Banck, Michael %A James, Craig A. %A Morley, Chris %A Vandermeersch, Tim %A Hutchison, Geoffrey R. %B Journal of Cheminformatics %D 2011 %I Chemistry Central Ltd %J Journal of Cheminformatics %K chemical-similarity software-tool %N 1 %P 33--14 %R 10.1186/1758-2946-3-33 %T Open Babel: An open chemical toolbox %U http://dx.doi.org/10.1186/1758-2946-3-33 %V 3 %X 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 standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendor-neutral formats.

@article{OBoyle2011Open, abstract = {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 standards have arisen (for example, {SMILES} format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats ({0D} versus {3D}, for example), and competition between software along with a lack of vendor-neutral formats.}, added-at = {2018-12-02T16:09:07.000+0100}, author = {O'Boyle, Noel M. and Banck, Michael and James, Craig A. and Morley, Chris and Vandermeersch, Tim and Hutchison, Geoffrey R.}, biburl = {https://www.bibsonomy.org/bibtex/29ae8a4cc81b56efe36bd011a42e4295a/karthikraman}, booktitle = {Journal of Cheminformatics}, citeulike-article-id = {9866193}, citeulike-linkout-0 = {http://dx.doi.org/10.1186/1758-2946-3-33}, citeulike-linkout-1 = {http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3198950/}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/21982300}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=21982300}, citeulike-linkout-4 = {http://link.springer.com/article/10.1186/1758-2946-3-33}, day = 07, doi = {10.1186/1758-2946-3-33}, interhash = {c20842ab14c8a3bbd2dcf3e8072b82d1}, intrahash = {9ae8a4cc81b56efe36bd011a42e4295a}, issn = {1758-2946}, journal = {Journal of Cheminformatics}, keywords = {chemical-similarity software-tool}, month = oct, number = 1, pages = {33--14}, pmcid = {PMC3198950}, pmid = {21982300}, posted-at = {2012-06-27 11:03:59}, priority = {2}, publisher = {Chemistry Central Ltd}, timestamp = {2018-12-02T16:09:07.000+0100}, title = {Open Babel: An open chemical toolbox}, url = {http://dx.doi.org/10.1186/1758-2946-3-33}, volume = 3, year = 2011 }