On 12/18/18 1:57 PM, JEAN-MARC NUZILLARD wrote: > Dimitri, how can alatis help me to find a first draft of 3D structure > for a few ten thousands of compounds from InChI strings?
It won't, you have to feed it a 3D structure. However its InChI string and/or MOL block will give you the same 3D structure with the same atom labels on round-trip, *as long as you don't removeH/addH/recalculate conformers etc.* (At least on all molecules they tried and I think that includes the entire PubChem.) -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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