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stereocenters fixed
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core/indigo-core/molecule/molecule_stereocenters.h

Lines changed: 4 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -143,10 +143,11 @@ namespace indigo
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static void rotatePyramid(int* pyramid);
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private:
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struct _Atom
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struct _Atom
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{
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_Atom() : type(-1), group(1), is_atropisomeric(false), is_tetrahydral(true), pyramid{-1,-1,-1,-1}
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{}
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_Atom() : type(-1), group(1), is_atropisomeric(false), is_tetrahydral(true), pyramid{-1, -1, -1, -1}
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{
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}
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int type; // ANY, AND, OR, ABS
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int group; // stereogroup index
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// [X, Y, Z, W] -- atom indices or -1 for implicit hydrogen

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