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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
17 lines
598 B
Plaintext
17 lines
598 B
Plaintext
F/C=C\\F but unknown from a squiggle bond
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RDKit 3D
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6 5 0 0 0 0 0 0 0 0999 V2000
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1.4012 1.0448 0.1513 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.6593 -0.0735 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6657 -0.0814 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3195 1.0930 0.2591 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.1813 -0.9951 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2567 -0.9878 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 4
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2 3 2 0
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3 4 1 0
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2 5 1 0
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3 6 1 0
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M END
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