From: Tim D. <tdu...@gm...> - 2016-01-19 17:07:28
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Hi All, I encountered an inconsistency when reading MDL molfiles. What works for the MDLV2000Reader blows up for the MDLV3000Reader with an NPE. This is illustrated in this GIST: https://gist.github.com/tdudgeon/08a858da05c958527242 Note: if I use the reader to read a single molecule using: IAtomContainer mol = reader.read(new AtomContainer()) it works OK, which would be OK in this particular case, but I suppose the behaviours should be consistent. Tim |