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steinbeck / Surge

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Invalid length error in SDF output #3

Closed MehmetAzizYirik closed 3 years ago

MehmetAzizYirik commented 3 years ago

I generated some structures with SURGE V.0.5 and tried to detect a list of functional groups. But the SDF output has a line length problem:

org.openscience.cdk.io.MDLV2000Reader ERROR: Error while parsing line 5: 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -> invalid line length, 68: 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 org.openscience.cdk.io.iterator.IteratingSDFReader ERROR: Error while reading next molecule: invalid line length, 68: 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

MehmetAzizYirik commented 3 years ago

The SDformat function is updated, and no error in SDF output.