yuri@FreeBSD
yuri@FreeBSD
FreeBSD. All dependencies are installed from packages.
But xyz coordinates after ```gen3D``` are supposed to be all different, no?
> Yes. Random numbers are used in the process of 3D coordinate generation. But this isn't needed because coordinates should be all different. No need to add random numbers.
```gen3D``` plugin should erase randomness, and rewrite them with new values it generates. Why does it keep random coordinates?
@baoilleach @ghutchis This is still a problem in OpenBabel-3.1.1 Is there a workaround to get rid of randomness?
It's a very bad idea to merge operations that don't belong together. In this case there seem to be two operations: 1. SMILES->COORDS convertor, 2. coordinate randomizer, that are merged...
```direct``` helped. So, if integral recomputation isn't forced, some integrals end up being wrong?
How can the I/O fail? There needs to be a specific reason with an error code. It runs on one machine so it's unlikely that I/O just fails.