#656 Tet stereo in 2D mol file not interpreted correctly

[Noel O'Boyle]

A follow-on from PR#3089953.

For the attached file, Inchi executable gives:
InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7/h6-8,10-11,13H,3-5H2,1-2H3/t6?,7-,8?,10-,11?/m1/s1

We get the same if we pass the Wedge/Hash bonds to InChI through OB (the default):

obabel igor.sdf -oinchi
InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7/h6-8,10-11,13H,3-5H2,1-2H3/t6?,7-,8?,10-,11?/m1/s1

but not if we use the generated stereochem:

obabel igor.sdf -oinchi -xs
InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7/h6-8,10-11,13H,3-5H2,1-2H3/t6?,7?,8?,10-,11?/m1/s1
1 molecule converted

The difference is inchi atom 7, which is 7- versus 7?.

[Noel O'Boyle]

[Noel O'Boyle]

Now fixed.

C:\Tools\openbabel\trunk\windows-vc2008\build\bin\Debug>obabel igor.sdf -o inchi -xs
InChI=1S/C11H18O4/c1-3-6-10(13)8(5-14-2)7-4-9(12)15-11(6)7h6-8,10-11,13H,3-5H2,
1-2H3/t6?,7-,8?,10-,11?/m1/s1