Open Babel: An open chemical toolbox
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...
Paper Details
Title
Open Babel: An open chemical toolbox
Published Date
Oct 7, 2011
Journal
Volume
3
Issue
1
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