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https://github.com/rdkit/rdkit.git
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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
15 lines
489 B
Plaintext
15 lines
489 B
Plaintext
F[C@@](Cl)(Br)I
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RDKit 3D
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5 4 0 0 0 0 0 0 0 0999 V2000
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-0.2203 0.1680 -1.4552 F 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0475 0.0803 -0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.4346 1.5657 0.7517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2485 -1.2978 0.5292 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1.9508 -0.5162 0.2947 I 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 6
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2 3 1 0
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2 4 1 0
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2 5 1 0
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M END
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