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egonw/SMILESes for CDK Depict

Last active January 28, 2020 09:32
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SMILESes for CDK Depict
COP(=O)([O-])OCC P not seen as chiral
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(O)COC=O P seen as chiral
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC=O)COC=O P seen as chiral
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O P seen as chiral
Raw
unittest.java
@Test
public void phosphate() throws Exception {
none( "COP(=O)([O-])OCC");
none("[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(O-)COC=O");
none("[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC=O)COC=O");
// LMGP01010006 below
none("[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O");
}
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egonw commented Jan 28, 2020

Ah, you wrote a patch. Thanks!

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