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Description: Cheminformatics Benchmark Toolkit
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Clone URL: git://github.com/rapodaca/cheminfbenchmark.git 
added pubchem query used to create test dataset
rapodaca (author)
Wed Jan 21 09:02:40 -0800 2009
commit  40b31fe4dc135e6acb11131a222d4048fc4f1add
tree    79a7d81a49ba34db61f92d0c9cde993bb7fa856b
parent  b4390dd9c4b69d331cf7bc49dd96d9e1ac415428
cheminfbenchmark / resources / pubchem_416_benzenes_query.xml
100644 56 lines (56 sloc) 2.524 kb
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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE PCT-Data PUBLIC "-//NCBI//NCBI PCTools/EN" "http://pubchem.ncbi.nlm.nih.gov/pug/pug.dtd">
<PCT-Data>
  <PCT-Data_input>
    <PCT-InputData>
      <PCT-InputData_query>
        <PCT-Query>
          <PCT-Query_type>
            <PCT-QueryType>
              <PCT-QueryType_css>
                <PCT-QueryCompoundCS>
                  <PCT-QueryCompoundCS_query>
                    <PCT-QueryCompoundCS_query_data>C1=CC=CC=C1</PCT-QueryCompoundCS_query_data>
                  </PCT-QueryCompoundCS_query>
                  <PCT-QueryCompoundCS_type>
                    <PCT-QueryCompoundCS_type_subss>
                      <PCT-CSStructure>
                        <PCT-CSStructure_isotopes value="false"/>
                        <PCT-CSStructure_charges value="false"/>
                        <PCT-CSStructure_tautomers value="false"/>
                        <PCT-CSStructure_rings value="false"/>
                        <PCT-CSStructure_bonds value="true"/>
                        <PCT-CSStructure_chains value="true"/>
                        <PCT-CSStructure_hydrogen value="false"/>
                      </PCT-CSStructure>
                    </PCT-QueryCompoundCS_type_subss>
                  </PCT-QueryCompoundCS_type>
                  <PCT-QueryCompoundCS_results>1000</PCT-QueryCompoundCS_results>
                </PCT-QueryCompoundCS>
              </PCT-QueryType_css>
            </PCT-QueryType>
            <PCT-QueryType>
              <PCT-QueryType_cel>
                <PCT-QueryCompoundEL>
                  <PCT-QueryCompoundEL_property>
                    <PCT-CLByProperty>
                      <PCT-CLByProperty_type value="mw">1</PCT-CLByProperty_type>
                      <PCT-CLByProperty_range>
                        <PCT-CLByProperty_range_frange>
                          <PCT-CLFloatRange>
                            <PCT-CLFloatRange_lower>300</PCT-CLFloatRange_lower>
                            <PCT-CLFloatRange_upper>500</PCT-CLFloatRange_upper>
                          </PCT-CLFloatRange>
                        </PCT-CLByProperty_range_frange>
                      </PCT-CLByProperty_range>
                    </PCT-CLByProperty>
                  </PCT-QueryCompoundEL_property>
                </PCT-QueryCompoundEL>
              </PCT-QueryType_cel>
            </PCT-QueryType>
          </PCT-Query_type>
        </PCT-Query>
      </PCT-InputData_query>
    </PCT-InputData>
  </PCT-Data_input>
</PCT-Data>