You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Trying this with the corresponding molblock works correctly, which leads me to believe that inchi() works correctly but can't extract this layer information from the molecular graph object.
This can be dangerous if structures are only available via sdf files as sdfilereader() only yields molecule objects.
Doing inchi.(sdfilereader(file)) parses incorrect/incomplete InChIs.
The text was updated successfully, but these errors were encountered:
Thank you for the comment. inchitomol uses only InChI functions without going through MolGraph objects.
Something may be wrong with inchitosdf inside inchitomol. It does not generate coordinates for stereochemistry.
When converting an InChI string to a mol object and then convert the mol object back to InChI, some of the last layers are missing.
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
Trying this with the corresponding molblock works correctly, which leads me to believe that
inchi()
works correctly but can't extract this layer information from the molecular graph object.InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
This can be dangerous if structures are only available via sdf files as
sdfilereader()
only yields molecule objects.Doing
inchi.(sdfilereader(file))
parses incorrect/incomplete InChIs.The text was updated successfully, but these errors were encountered: