Re: [Open Babel] InChI comparison using babel

Thanks for the quick reply. Actually my question is about comparing two molecules using their inchi strings. For example, to compare to sdf files you'd use: babel file1.sdf file2.sdf -ok but if you have two inghi strings, how would you do that? hope my question is clear . -- View this message in

[Open Babel] InChI comparison using babel

Dear all, this must be very basic, but how do you use openbabel from command line to compare 2 InChI strings? thanks -- View this message in context: http://forums.openbabel.org/InChI-comparison-using-babel-tp3585298p3585298.html Sent from the General discussion mailing list archive at Nabble.com

Re: [Open Babel] openbabel comparison ... sp3 stereochemistry

What about when it says they have different double bond stereochemistry? Thanks -- View this message in context: http://forums.openbabel.org/openbabel-comparison-sp3-stereochemistry-tp3382484p3390130.html Sent from the General discussion mailing list archive at Nabble.com. -

[Open Babel] openbabel comparison ... sp3 stereochemistry

Dear all, I'm using openbabel to compare 2 molfiles. It tells me that the 2 molfiles has different sp3 stereochemistry. When I display the molfiles, they look exactly the same. I have 2 questions: 1- Can 2 molecules with different sp3 stereochemistry be similar (how significant is it for a chemist)