Re: [Open Babel] Structure is not tanimoto similar to itself

2012-07-12 Thread Chris Morley
On 09/07/2012 20:59, Jeff Janes wrote: > If I make a file foo.smi with just this in it: > > [N-]=[N+]=c1c(=O)ccc2=c1c(=O)c1c1c2=O > > And then make and use an index file: > > ~/openbabel/bin/obabel foo.smi -ofs > ~/openbabel/bin/obabel foo.fs -ocan -sfoo.smi -at5 -aa --title "" > > I find tha

[Open Babel] Structure is not tanimoto similar to itself

2012-07-09 Thread Jeff Janes
If I make a file foo.smi with just this in it: [N-]=[N+]=c1c(=O)ccc2=c1c(=O)c1c1c2=O And then make and use an index file: ~/openbabel/bin/obabel foo.smi -ofs ~/openbabel/bin/obabel foo.fs -ocan -sfoo.smi -at5 -aa --title "" I find that the structure is only 0.7 similar to itself. I thoug