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rdkit/Data/Pains/wehi_pains.csv
John Mayfield da60d20aca Patch/pains updates (#2272) 
* Correct typo in thiophene_E pattern, !H0,!H1 is "always true" should be !H0!H1

* Errors in ring closure translation from original SLN.

* Make queries agnostic to aromaticity model.

* Redundant recursive SMARTS

* More queries that benefit from optional aromaticity.

* Update the (.in) files from previous commit.

* Update thiaz_ene_A inline with CSV file.
2019-03-18 13:42:31 -04:00

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445c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#6]=,:[#7]-,:3<regId=naphth_amino_A(25)>
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457[#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])]<regId=het_6_tetrazine(18)>
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462[#8]-,:1-,:[#6](-,:[#16]-,:c:2:c-,:1:c:c:c(:c:2)-,:[$([#7]),$([#8])])=[$([#8]),$([#16])]<regId=thio_carbonate_A(15)>
463[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1]<regId=anil_di_alk_furan_A(15)>
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465[#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R]-[#1]<regId=ene_six_het_A(483)>
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470[#7;!R]=[#7]<regId=azo_A(324)>
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478c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7](-[#6X4])-[#6;X4])]<regId=anil_di_alk_D(198)>
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