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[Open Babel] [ openbabel-Bugs-1285942 ] SetNegativeStereo() Sets positive stereo

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[Open Babel] [ openbabel-Bugs-1285942 ] SetNegativeStereo() Sets positive stereo

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Bugs item #1285942, was opened at 2005-09-09 13:06
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https://sourceforge.net/tracker/?func=detail&atid=428740&aid=1285942&group_id=40728

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Category: Library Functions
Group: 2.0 alpha/beta
Status: Open
Resolution: None
Priority: 5
Submitted By: NickEngland (nickengland)
Assigned to: Nobody/Anonymous (nobody)
Summary: SetNegativeStereo() Sets positive stereo

Initial Comment:
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.

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