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Resolve #523 2 Move always false condition hybrid=Sp to where oxnum==0 is tested.
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+6
-3
lines changed
  • descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular

1 file changed

+6
-3
lines changed

descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java

Lines changed: 6 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1071,11 +1071,14 @@ else if (xCount == 2)
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else if (xCount == 3)
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return 54;
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else if (xCount >= 4) return 55;
1074-
} else if (hybrid.equals("sp2")) return 47;
1074+
} else if (hybrid.equals("sp2")) {
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return 47;
1076+
} else if (hybrid.equals("sp")) {
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return 48;
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}
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} else if (oxNum == 1 && hybrid.equals("sp3"))
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return 47;
1077-
else if ((oxNum == 2 && hybrid.equals("sp3")) || (oxNum == 1 && hybrid.equals("sp2"))
1078-
|| (oxNum == 0 && hybrid.equals("sp")))
1081+
else if (oxNum == 2 && hybrid.equals("sp3") || oxNum == 1 && hybrid.equals("sp2"))
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return 48;
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else if ((oxNum == 3 && hybrid.equals("sp3")) || (oxNum >= 2 && hybrid.equals("sp2"))
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|| (oxNum >= 1 && hybrid.equals("sp"))) return 49;

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