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d15efc1ac9
* auto generate coords in mol block writer if includeChirality = True * default to include chirality when writing mol blocks/files * make isomeric smiles the default; note that not all tests are passing at the moment * update a reaction test * update expected cartridge search results at this point all python, c++, and cartridge tests pass * docs * update incompatibility docs * update doctests * these now build * minor example update * update expected c++ * typo * make allowCXSMILES=true the default * add auto perception of chirality when reading 3D structures from mol blocks * explain changes in release notes * further doc update
13 lines
416 B
Plaintext
13 lines
416 B
Plaintext
Issue142d.mol
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I[C@H](O)S 2D
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4 3 0 0 0 0 0 0 0 0999 V2000
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-0.6675 -0.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0196 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6675 -0.6517 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0948 0.6843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 0
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3 2 1 0
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2 4 1 1
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M END
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