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Calculations give meaningless errors for in-line SMILES molecules #207

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ClairePA opened this issue Jun 15, 2018 · 1 comment
Open

Calculations give meaningless errors for in-line SMILES molecules #207

ClairePA opened this issue Jun 15, 2018 · 1 comment
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@ClairePA
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ClairePA commented Jun 15, 2018

The HELM string RNA1{R([NC1=NC(N([*:1])C=C1)=O])P}$$$$ is valid and is accepted by the webeditor. Some of these calculations give errors incorrectly and some errors are not descriptive, and only show the user gibberish. All errors should show a meaningful description, but most of these calculations should be performed.

The HELM string PEPTIDE1{[C(=O)[C@H](C)N([*:1])C]}$$$$ is accepted and all calculations are performed correctly.

The web-services calculations give the following results:

  • validate: valid
  • convert into canonical HELM: error

image

molecule properties

image

convert to Fasta = >RNA1X
Syntax validate = valid
convert to standard HELM
image
mol wt calculation = 323.20
generate SMILES = O1C@@HCO[H]
convert to natural RNA sequence = X
produce JSON annotation { "listOfPolymers" : [ { "polymerID" : { "classType" : "RNAEntity", "id" : "RNA1", "type" : "RNA" }, "annotation" : null, "polymerElements" : { "classType" : "PolymerListElements", "entity" : { "classType" : "RNAEntity", "id" : "RNA1", "type" : "RNA" }, "listOfElements" : [ { "classType" : "MonomerNotationUnitRNA", "unit" : "R([NC1=NC(N([*:1])C=C1)=O])P", "annotation" : null, "count" : "1", "type" : "RNA", "contents" : [ { "classType" : "MonomerNotationUnit", "unit" : "R", "annotation" : null, "count" : "1", "type" : "RNA" }, { "classType" : "MonomerNotationUnit", "unit" : "[NC1=NC(N([*:1])C=C1)=O]", "annotation" : null, "count" : "1", "type" : "RNA" }, { "classType" : "MonomerNotationUnit", "unit" : "P", "annotation" : null, "count" : "1", "type" : "RNA" } ] } ] } } ], "listOfConnections" : [ ], "listOfGroupings" : [ ], "listOfAnnotations" : [ ] }

generate image of HELM
image

mol formula = C9H14N3O8P
generate canonical SMILES [H]OCC1OC(N2C=CC(=NC2=O)N)C(O)C1OP(=O)(O)O
convert to peptide natural analogue sequence
image

@ClairePA ClairePA changed the title Extinction Coefficient is not calculated for in-line SMILES Calculations give meaningless errors for in-line SMILES molecules Jun 15, 2018
@ClairePA
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Retested and the errors are still the same.

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