Re: [Open Babel] Openbabel 2.4.1 reading MOL file with radicals failed

Thanks for your reply. When I read openbabel document, I just find the 2.3.1 version. (http://openbabel.org/docs/current/ ) So, where can I get the document of 2.4.1? Best, Baohua At 2018-04-26 22:16:44, "Craig James" wrote: The problem is that there is no "correct"

[Open Babel] Openbabel 2.4.1 reading MOL file with radicals failed

Hi, there Now, I'm using openbabel 2.4.1 to convert MOL file with radicals to SMILES. According to the openbabel document, I use the example showed in this page (http://openbabel.org/docs/2.3.0/Features/Radicals.html), but when I try to convert the MOL file with explicit hydrogen to

Re: [Open Babel] Openbabel 2.4.1 reading MOL file with radicals failed

The problem is that there is no "correct" answer to your question. The specifications for the MOL format doesn't include a clear definition of the assumed valence of each atomic element. So when you specify 5 hydrogens in the file instead of six, but no "M RAD" line, does it mean it's a radical?