TY - JOUR AU - O'Boyle, Noel M. AU - Banck, Michael AU - James, Craig A. AU - Morley, Chris AU - Vandermeersch, Tim AU - Hutchison, Geoffrey R. PY - 2011 DA - 2011/10/07 TI - Open Babel: An open chemical toolbox JO - Journal of Cheminformatics SP - 33 VL - 3 IS - 1 AB - 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. SN - 1758-2946 UR - https://doi.org/10.1186/1758-2946-3-33 DO - 10.1186/1758-2946-3-33 ID - O'Boyle2011 ER -