Re: [Open Babel] Confab not generating structures

2017-09-07 Thread David Hall
Your molecule has a lot of rotatable bonds and the ability to easily clash with itself. And you are generating very few potential conformations out of the space (less than 1% of the space, or when you ask for 10,000 as in the command, not your output, less than 0.1% of the space). For this molecule

Re: [Open Babel] Confab not generating structures

2017-09-07 Thread Geoffrey Hutchison
> I am having trouble getting Confab to generate structures based on the > attached structure. I am using the command: … > ..Energy cutoff = 50 > . (snip) > ..below energy threshold = 0 > Any ideas to why Confab is not producing conformers? It’s telling you up-front. Nothing is below the energ