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#94 SetNegativeStereo() Sets positive stereo

2.0_alpha-beta
closed
NickEngland
Library Functions (223)
5
2014-03-15
2005-09-09
NickEngland
No

In mol.h:

00260 void SetPositiveStereo() {
SetFlag(OB_POS_CHIRAL_ATOM|OB_CHIRAL_ATOM); }
00262 void SetNegativeStereo() {
SetFlag(OB_POS_CHIRAL_ATOM|OB_CHIRAL_ATOM); }

I assume the SetNegativeStereo() should be setting
OB_NEG_CHIRAL_ATOM.

Although I don't think anything actually use
negative/postive stereo but uses the
clockwsie/anticlockwise this should be corrected incase
it is used in the future.

GetChirality(OBMol &mol, std::vector<int> &chirality)

sets postive/negative flags for all chiral atoms in the
molecule after calcing the volume. But a grep shows
nothing is using it at the moment.

Clockwise/anticlockwise is entirely equivilent to
positve/negative for describing chirality as long as
the chirality is corrected for atom4ref parity changes.

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2005-09-09

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    I've committed the change to SetNegativeStereo() -- call it a cut-and-paste
    error on my part.

    I added the positive/negative flags -- if you think these are unnecessary,
    we can change that. Certainly, I'm not sure why nothing is using
    GetChirality() right now.

     

  • Geoff Hutchison

    Geoff Hutchison - 2005-10-01

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    This particular bug is fixed. It's probably worth revisiting positive/negative
    stereo later.

     

  • SourceForge Robot

    SourceForge Robot - 2005-10-15

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    user_id=1312539

    This Tracker item was closed automatically by the system. It was
    previously set to a Pending status, and the original submitter
    did not respond within 14 days (the time period specified by
    the administrator of this Tracker).