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Additional nitrogen Estate signatures.
1 parent 5fc2532 commit 7bd81f7

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

1 file changed

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

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1367,8 +1367,10 @@ private void calcGroup066_to_079(int i) {
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frags[66]++;
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alogpfrag[i] = 66;
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}
1370-
frags[50] += 2;
1371-
} else if (fragment[i].equals("SaaNH") || fragment[i].equals("SsaaN")) { // R...NH...R
1370+
} else if (fragment[i].equals("SaaNH") ||
1371+
fragment[i].equals("SsaaN") ||
1372+
fragment[i].equals("SaaaN") ||
1373+
fragment[i].equals("SaaNm")) { // R...NH...R
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frags[73]++;
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alogpfrag[i] = 73;
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} else if (fragment[i].equals("SssNH")) {

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