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#47 exclude morgan fps from available descriptors
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fragnet-search/src/main/java/org/squonk/fragnet/service/v2/FragnetSearchRouteBuilder.java

Lines changed: 9 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -392,12 +392,15 @@ void findCalculations(Exchange exch) {
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List<Map<String, String>> list = new ArrayList<>();
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for (Calculator.Calculation calc : Calculator.Calculation.values()) {
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Map<String, String> map = new LinkedHashMap<>();
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map.put("id", calc.toString());
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map.put("name", calc.propname);
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map.put("description", calc.description);
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map.put("type", calc.type);
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list.add(map);
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// don't add the morgan fingerprints as they cause a strange RDKit crash in the servlet
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if (!calc.name().startsWith("SIM_MORGAN")) {
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Map<String, String> map = new LinkedHashMap<>();
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map.put("id", calc.toString());
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map.put("name", calc.propname);
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map.put("description", calc.description);
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map.put("type", calc.type);
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list.add(map);
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}
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}
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message.setBody(list);

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