[InChI-discuss] -InChI2Struct Option and Chirality

[richard a. <ric...@ya...>]

I've been playing around with generating AuxInfo for
chiral InChIs with the -InChI2Struct option:

http://sourceforge.net/mailarchive/forum.php?thread_id=30378782&forum_id=45166

It works great, except when I run it on a chiral
InChI:

InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

(S)-1-phenylethanol

I get my AuxInfo:

InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9/E:(3,4)(5,6)/it:im/rA:10CCCCCCC.eCOH/rB:;d2;s2;s3;d4;s1;d5s6s7;s7;s7;/rC:;;;;;;;;;;

But when I use "cInChI -OutputSDF" on this full InChI,
I get only a stereo-free molfile (with an H-atom added
to the carbinol carbon:

Structure #1
  InChI v1 SDfile Output

 10 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 C   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 O   0  0  0     0  0  0
 0  0  0
    0.0000    0.0000    0.0000 H   0  0  0     0  0  0
 0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
$$$$

Has the stereo layer been implemented for the
InChI->SDF conversion? Is there something else I need
to be doing?

many thanks,
Rich

__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com