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Which formats does InChI accept?

April 26, 2017formats inchi

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Which formats does InChI accept?

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The InChI Test release accepts Mol files (*.mol), concatenated Mol files (*.sdf), CML files (*.cml) or the program output produced with the “Full auxiliary information” (i.e. the output produced when you click on the ‘Write Result’ button in the InChI Generator). The simplest way is to drag the input structure file from Windows Explorer directory list into the InChI window. Structures also may be copied from certain chemical structure editors (ISIS/Draw with “Copy Mol/Rxnfile to the Clipboard” option or from ACD/ChemSketch) and pasted into the InChI window (Select Edit -> Paste from the InChI menu). Input structure file pathname may be provided as a command line option when you start wINChI. For a demonstration of how to “copy-and-paste” structures directly from 2D drawing packages directly into the InChI generation program click here. Selection of the input structure may also be done by clicking the ‘Open’ button in the top-left hand corner of the InChI generator.