Examples with FilterByMassRequest org.rsc.chemspider.api.FilterByMassRequest used on opensource projects

Example 1 with FilterByMassRequest

use of org.rsc.chemspider.api.FilterByMassRequest in project mzmine2 by mzmine.

the class ChemSpiderGateway method findCompounds.

@Override
public String[] findCompounds(final double mass, final MZTolerance mzTolerance, final int numOfResults, ParameterSet parameters) throws IOException {
    logger.finest("Searching by mass...");
    // Get search range
    final Range<Double> mzRange = mzTolerance.getToleranceRange(mass);
    final double queryMz = RangeUtils.rangeCenter(mzRange);
    final double queryRange = RangeUtils.rangeLength(mzRange) / 2.0;
    // Get security token.
    final String apiKey = parameters.getParameter(ChemSpiderParameters.SECURITY_TOKEN).getValue();
    try {
        FilterByMassRequest filterRequest = new FilterByMassRequest();
        filterRequest.setMass(queryMz);
        filterRequest.setRange(queryRange);
        filterRequest.setOrderBy(OrderByEnum.RECORDID);
        FilteringApi apiInstance = new FilteringApi();
        apiInstance.getApiClient().setUserAgent("MZmine " + MZmineCore.getMZmineVersion());
        FilterQueryResponse queryId = apiInstance.filterMassPost(filterRequest, apiKey);
        QueryResultResponse result = apiInstance.filterQueryIdResultsGet(queryId.getQueryId(), apiKey, 0, numOfResults);
        List<Integer> integerIDs = result.getResults();
        List<String> stringIDs = Lists.transform(integerIDs, Functions.toStringFunction());
        return stringIDs.toArray(new String[0]);
    } catch (ApiException e) {
        throw new IOException(e);
    }
}