On 12/17/18 4:50 PM, JEAN-MARC NUZILLARD wrote: > Is there any more deterministic procedure than the one of trying until > success is obtained? > > How do I determine the InChI string of a conformer obtained after > multiple embedding?
This representation keeps 3D config: http://alatis.nmrfam.wisc.edu/ Generally speaking the problem with InChI is that the only *required* layer is the formula. Therefore *an* InChI string cannot be used to differentiate conformers, you need the InChI string with all the relevant layers and all the protons. https://www.nature.com/articles/sdata201773 -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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