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B and Si also considered Hetero atoms, any single aromatic bond is okay for alpha carbon.
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  • descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular

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

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -450,9 +450,11 @@ private double[] calculate(IAtomContainer atomContainer, String[] fragment, IRin
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private static boolean isHetero(IAtom atom) {
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switch (atom.getAtomicNumber()) {
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case 5: // B
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case 7: // N
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case 8: // O
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case 9: // F
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case 14: // Si
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case 15: // P
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case 16: // S
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case 17: // Cl
@@ -1129,7 +1131,7 @@ else if (ndoub == 2 || ntrip == 1)
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if (isHetero(nbor2)) {
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switch (bond2.getOrder()) {
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case SINGLE:
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if (bond2.isAromatic() && !isPyrroleLikeHetero(nbor2))
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if (bond2.isAromatic())
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numAromX++;
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break;
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case DOUBLE:

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