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1 <?xml version="1.0"?>
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2 <datatypes>
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3 <datatype_files>
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4 <datatype_file name="molecules.py"/>
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5 </datatype_files>
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6 <registration>
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7 <!--Cheminformatics Datatypes -->
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7
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8 <datatype extension="smi" type="galaxy.datatypes.molecules:SMILES" display_in_upload="True">
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9 <!-- The ordering is important. The first one is considered as default converter in the build-in conversion function -> (as sdf)-->
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10 <converter file="smi_to_sdf_converter.xml" target_datatype="sdf"/>
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11 <converter file="smi_to_inchi_converter.xml" target_datatype="inchi"/>
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12 <converter file="smi_to_cml_converter.xml" target_datatype="cml"/>
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13 <converter file="smi_to_mol_converter.xml" target_datatype="mol"/>
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14 <converter file="smi_to_mol2_converter.xml" target_datatype="mol2"/>
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15 <converter file="smi_to_smi_converter.xml" target_datatype="smi"/>
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16 </datatype>
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17 <datatype extension="sdf" type="galaxy.datatypes.molecules:SDF" display_in_upload="True">
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18 <converter file="sdf_to_smi_converter.xml" target_datatype="smi"/>
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19 <converter file="sdf_to_inchi_converter.xml" target_datatype="inchi"/>
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20 <converter file="sdf_to_mol2_converter.xml" target_datatype="mol2"/>
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21 <converter file="sdf_to_cml_converter.xml" target_datatype="cml"/>
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22 </datatype>
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23 <datatype extension="inchi" type="galaxy.datatypes.molecules:InChI" display_in_upload="True">
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24 <converter file="inchi_to_smi_converter.xml" target_datatype="smi"/>
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25 <converter file="inchi_to_sdf_converter.xml" target_datatype="sdf"/>
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26 <converter file="inchi_to_mol_converter.xml" target_datatype="mol"/>
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27 <converter file="inchi_to_mol2_converter.xml" target_datatype="mol2"/>
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28 <converter file="inchi_to_cml_converter.xml" target_datatype="cml"/>
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29 </datatype>
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30 <datatype extension="mol" type="galaxy.datatypes.molecules:MOL" display_in_upload="True">
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7
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31 <converter file="mol_to_smi_converter.xml" target_datatype="smi"/>
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32 <converter file="mol_to_inchi_converter.xml" target_datatype="inchi"/>
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33 <converter file="mol_to_mol2_converter.xml" target_datatype="mol2"/>
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4
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34 <converter file="mol_to_cml_converter.xml" target_datatype="cml"/>
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35 </datatype>
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36 <datatype extension="mol2" type="galaxy.datatypes.molecules:MOL2" display_in_upload="False">
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7
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37 <converter file="mol2_to_smi_converter.xml" target_datatype="smi"/>
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38 <converter file="mol2_to_sdf_converter.xml" target_datatype="sdf"/>
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39 <converter file="mol2_to_inchi_converter.xml" target_datatype="inchi"/>
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40 <converter file="mol2_to_mol_converter.xml" target_datatype="mol"/>
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4
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41 <converter file="mol2_to_cml_converter.xml" target_datatype="cml"/>
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42 </datatype>
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4
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43 <datatype extension="cml" type="galaxy.datatypes.molecules:CML" display_in_upload="True">
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7
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44 <converter file="cml_to_smi_converter.xml" target_datatype="smi"/>
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4
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45 <converter file="cml_to_inchi_converter.xml" target_datatype="inchi"/>
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7
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46 <converter file="cml_to_sdf_converter.xml" target_datatype="sdf"/>
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4
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47 <converter file="cml_to_mol2_converter.xml" target_datatype="mol2"/>
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0
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48 </datatype>
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49 <datatype extension="fps" type="galaxy.datatypes.molecules:FPS" mimetype="text/html" display_in_upload="True" />
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50 <datatype extension="obfs" type="galaxy.datatypes.molecules:OBFS" mimetype="text/html" display_in_upload="False" />
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51 <datatype extension="phar" type="galaxy.datatypes.molecules:PHAR" display_in_upload="False" />
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52 <datatype extension="pdb" type="galaxy.datatypes.molecules:PDB" display_in_upload="True" />
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53 </registration>
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54 <sniffers>
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55 <sniffer type="galaxy.datatypes.molecules:SDF"/>
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56 <sniffer type="galaxy.datatypes.molecules:PDB"/>
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57 <sniffer type="galaxy.datatypes.molecules:MOL2"/>
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58 <sniffer type="galaxy.datatypes.molecules:InChI"/>
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59 <sniffer type="galaxy.datatypes.molecules:FPS"/>
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4
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60 <sniffer type="galaxy.datatypes.molecules:CML"/>
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61 <!-- TODO: see molecules.py <sniffer type="galaxy.datatypes.molecules:SMILES"/>-->
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62 </sniffers>
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63 </datatypes>
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