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The HELM string RNA1{R([NC1=NC(N([*:1])C=C1)=O])P}$$$$ is valid and is accepted by the webeditor. Some of these calculations give errors incorrectly and some errors are not descriptive, and only show the user gibberish. All errors should show a meaningful description, but most of these calculations should be performed.
The HELM string PEPTIDE1{[C(=O)[C@H](C)N([*:1])C]}$$$$ is accepted and all calculations are performed correctly.
The web-services calculations give the following results:
ClairePA
changed the title
Extinction Coefficient is not calculated for in-line SMILES
Calculations give meaningless errors for in-line SMILES molecules
Jun 15, 2018
The HELM string
RNA1{R([NC1=NC(N([*:1])C=C1)=O])P}$$$$
is valid and is accepted by the webeditor. Some of these calculations give errors incorrectly and some errors are not descriptive, and only show the user gibberish. All errors should show a meaningful description, but most of these calculations should be performed.The HELM string
PEPTIDE1{[C(=O)[C@H](C)N([*:1])C]}$$$$
is accepted and all calculations are performed correctly.The web-services calculations give the following results:
molecule properties
convert to Fasta = >RNA1X
Syntax validate = valid
convert to standard HELM
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
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
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