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

2011-03-22 Thread Geoffrey Hutchison
On Mar 19, 2011, at 3:09 PM, nms_uk wrote: > What about when it says they have different double bond stereochemistry? Double bond stereochemistry refers to cis vs. trans (or E vs. Z) isomers around a double bond. Hope that helps, -Geoff -

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

2011-03-22 Thread nms_uk
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. -

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

2011-03-17 Thread Chris Morley
On 16/03/2011 17:41, nms_uk wrote: 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

[Open Babel] openbabel comparison ... sp3 stereochemistry

2011-03-17 Thread nms_uk
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)