molconvert & inchi

Hello,





I've just downloaded Marvin 4.0.4 and wanted to create 3D coordinates from InChi. Could someone tell me who to do it. I've tried the following:





molconvert -3 mol hex-3-en-1-ol.inchi and I get the message:"hex-3-en-1-ol.inchi: file format not recognized"





the file hex-3-en-1-ol.inchi contains the string


1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-





Thanks,


Villy

Marvin uses the standard IUPAC converter for InChI. Because of this, to convert InChI into other formats the full InChI string with AuxInfo is needed. This is the standard InChI output of molconvert.


For example (molconvert inchi -s CO):


InChI=1/CH4O/c1-2/h2H,1H3


AuxInfo=1/0/N:1,2/rA:2nCO/rB:s1;/rC:;.825,0,0;





In this case:


InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-


AuxInfo=the auxinfo for the molecule


is needed.