User 21b7e0228c
30-01-2008 11:01:12
Hi - got the following (I admit, nastily formatted) .sdfile with a lot of chaotic literature refs in it. I want it simultaneously parsed into both stereosensitive & stereoindependent smiles and InChIs, according to MultiConvert.java. Well - it fails at the first entry, reporting:
See error log:/tmp/temp_java_inchi26380prb
FATAL - exception java.lang.IllegalArgumentException: Could not export to InChi format.
At molecule Cc1c(SC2CCCCC2)n(COCCO)c(=O)[nH]c1=O
Unfortunately, there is no such log in /tmp/temp_java/whatever!
Interestingly, if I either molconvert the input.SDF to smiles OR simply wash all those data fields out, (such as in the attached inputmol.SDF) then MultiConvert does... a proper job. So there is nothing wrong with the molecules as such. Some of that bibliographic text might have caused some collateral damage to the system????
See error log:/tmp/temp_java_inchi26380prb
FATAL - exception java.lang.IllegalArgumentException: Could not export to InChi format.
At molecule Cc1c(SC2CCCCC2)n(COCCO)c(=O)[nH]c1=O
Unfortunately, there is no such log in /tmp/temp_java/whatever!
Interestingly, if I either molconvert the input.SDF to smiles OR simply wash all those data fields out, (such as in the attached inputmol.SDF) then MultiConvert does... a proper job. So there is nothing wrong with the molecules as such. Some of that bibliographic text might have caused some collateral damage to the system????