IUPAC generation error

User 93ffa33d02

16-04-2013 14:22:25

Could you, please, help to resolve error Name generation failed: java.lang.ArrayIndexOutOfBoundsException: 1 when IUPAC is generated


Java code:


// import molecule
chemaxonMolecule = MolImporter.importMol(structure below, "mol");


// extract IUPAC (traditional)


String IUPAC_TRADITIONAL = MolExporter.exportToFormat(chemaxonMolecule, "name:t");


// extract IUPAC (common)


String IUPAC_COMMON = MolExporter.exportToFormat(chemaxonMolecule, "name:common");


 


 


In both cases I got error:


Name generation failed: java.lang.ArrayIndexOutOfBoundsException: 1


Error stack trace:


chemaxon.marvin.io.formats.name.nameexport.IUPACNamer$Error: Name generation failed: java.lang.ArrayIndexOutOfBoundsException: 1
    at chemaxon.marvin.io.formats.name.nameexport.NamingCentral.getNameCore(NamingCentral.java:91)
    at chemaxon.marvin.io.formats.name.nameexport.NamingCentral.getName(NamingCentral.java:47)
    at chemaxon.marvin.io.formats.name.nameexport.S2NTask.call(S2NTask.java:156)
    at chemaxon.marvin.io.formats.name.nameexport.S2NTask.call(S2NTask.java:30)
    at java.util.concurrent.FutureTask$Sync.innerRun(FutureTask.java:303)
    at java.util.concurrent.FutureTask.run(FutureTask.java:138)
    at java.util.concurrent.ThreadPoolExecutor$Worker.runTask(ThreadPoolExecutor.java:895)
    at java.util.concurrent.ThreadPoolExecutor$Worker.run(ThreadPoolExecutor.java:918)
    at java.lang.Thread.run(Thread.java:662)
Caused by: java.lang.ArrayIndexOutOfBoundsException: 1
    at chemaxon.marvin.io.formats.name.nameexport.Chain.<init>(Chain.java:192)
    at chemaxon.marvin.io.formats.name.nameexport.Chain.create(Chain.java:29)
    at chemaxon.marvin.io.formats.name.nameexport.Acyclic.createChainOrGroup(Acyclic.java:374)
    at chemaxon.marvin.io.formats.name.nameexport.Acyclic.createChain(Acyclic.java:355)
    at chemaxon.marvin.io.formats.name.nameexport.Acyclic.choosePrincipalChainAsMain(Acyclic.java:236)
    at chemaxon.marvin.io.formats.name.nameexport.Acyclic.make(Acyclic.java:190)
    at chemaxon.marvin.io.formats.name.nameexport.Acyclic.create(Acyclic.java:126)
    at chemaxon.marvin.io.formats.name.nameexport.Acyclic.create(Acyclic.java:27)
    at chemaxon.marvin.io.formats.name.nameexport.TopologyAnalyser.analyse(TopologyAnalyser.java:52)
    at chemaxon.marvin.io.formats.name.nameexport.NamingCentral.analyse(NamingCentral.java:158)
    at chemaxon.marvin.io.formats.name.nameexport.NamingCentral.getNameCore(NamingCentral.java:70)
    ... 8 more


Structure:


Cefmenoxime hydrochloride
  Mrv0541 08301215252D          

 34 36  0  0  0  0            999 V2000
etCWgU3W70
+6BWDU2W60
W6AWVF4W64
9tBWyF5W62
GxKWH-6W60
YuEWgU3W60
SH4W7p5W60
R7MWoc8W70
R7MWpL5W70
B1OWq+5W70
-n4Wms3W60
MO2W1W6W70
B1OWk-7W70
oA8WPl4W70
gl6WvK3W60
etCWH-6WG0
-uFWyF5W60
AW2WxW8W60
YX5WjM7W60
WS4W929WG0
-uFWLl1W60
MwIWH-6WG0
YuEWH-6W60
sM3WGS2W70
pZAWAZ0W80
vvHWyF5W60
CG7WZO1W80
YuEW000W80
cw0W+o9W70
4VLWsXAW60
vvHWLl1W80
9R1WAy2W80
ZZSWaY3WH0
000WNW1W60
20101
40109
60101
P0202
30201
30401
30E09
40G01
50M01
80504
90504
H0602
L0601
70B01
C0704
J0704
D0804
U0801
A0904
A0D04
B0F01
O0B02
I0C04
F0E01
R0F02
N0G01
N0H01
Q0H01
T0I01
I0K04
K0J04
S0L02
V0L01
M0Q01
W0O01
Y0W01
M  END

ChemAxon e7b9408ca1

16-04-2013 16:03:12

For the given structure, I don't get an error (in all recent versions), but the IUPAC name:


(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride

and the traditional name:


bestcall hydrochloride

Could you double check? I suspect you might be getting this error with a different structure.