Activity for Martin Gütlein
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Martin Gütlein posted a comment on ticket #1385
Thanks for the explanation. I have two more questions: How is the circular FP different...
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ok, I can now reproduce it: String smiles = "CCCC([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\\CC(=O)O)/C=C\\C(=O)O)/C#N)O)O)O)O";...
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C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O here...
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nullpointer in circular fingerprinter
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just for completion the second expected product is C(C(=O)[O-])Cl this smirks should...
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just for completion the second expected product is C(C(=O)[O-])Cl] this smirks should...
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hmm, dont really know what I did there, the rings with the carbonyl group are not...
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smirks including degree of connections not working
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smirks above should be [#6:9]=,:[#6:10]@-[C:6]([H])([#8:2][H:11])[C:5]([H])(@-[#...
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smirks above should be [#6:9]=,:[#6:10]@-C:6([#8:2][H:11])C:5(@-[#6:7]=,:[#6:8])...
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just rembered sth (okay, I have to admit, I found sth in my notes): we cannot make...
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just rembered sth (okay, I have to admit, I found sth in my notes): we cannot make...
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Nickolay proposed to two variants of explict kekulized SMIRKS String smirks = "#8:2-[#6:10]1-[#6,#7;a:9]=[#6:8]-[#6:7]=#6:6-[#6:5]=1-#8:1>>[#8-:2]-#6:10\[#6,#7:9]=[#6:8]/[#6:7]=#6:6-#6:5=O";...
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arom bond not added in smirks with smarts bonds
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Chirality Information Not Added
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Smirks Not Matching All Rings In Polycyclic Aromatic Compound
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envipath ids: rule4230 u145861 rule2844 u114856
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envipath ids: rule3138 u138720
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envipath ids: rule4224 ar13
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envipath id: rule4287
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envipath ids: rule3743 u50144 u137948
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smirks reaction fails
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smirks reaction fails
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ring split not working (No3)
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ring split not working (No2)
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ring split not working
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hmm, cannot change the title: "Stereochemistry of substrate lost in product"
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Stereochemistry lost in substrate
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Stereochemistry not inserted as defined in SMIRKS
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Hi John, hmm, you are right, just noticed that its really not possible to kekulize...
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kekulization fails when parsing smiles
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Sorry, you are completly right, the original input was [O-]N+c(N+=O)[14cH2]c(C(F)(F)F)c1)=O...
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cdk version is 1.5.10 not 1.0 (cannot change ticket anymore)
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absolute smiles generator fails again
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also failing on: C[Hg]Cl
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cdk version is 1.5.10
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absolute smiles generator fails
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Hi John, cannot find the patch, which version do I have to use?
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cannot use sing4j with linux
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LengthOverBreadthDescriptor yields only NaNs
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Stacktrace: Exception in thread "main" com.google.common.util.concurrent.UncheckedExecutionException:...
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CDK Version 1.5.8
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classcastexpection when creating fingerprint
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SMIRKS reaction does not match
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Retain original smiles string
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