> I have a related bug. Just downloaded OpenBabel-3.0.0-x86.exe from GitHub but
> it was generating corrdinates with too many digits. Excerpt from PDBQT file
> overflowing the coords mask:
I'd suggest filing a bug with an example file. I'm not entirely sure what to do
because the problem isn't
Hi,
I have a related bug. Just downloaded OpenBabel-3.0.0-x86.exe from GitHub
but it was generating corrdinates with too many digits. Excerpt from PDBQT
file overflowing the coords mask:
ATOM 1 N UNL 12261608.7291334600.251 0.000 0.00 0.00
> +0.000 NA
>
The command line
On 9/21/2019 11:28 AM, Geoffrey Hutchison wrote:
On the other hand, not every file format supports arbitrary precision
(e.g., 8 decimals or more) - there's not much that babel can do about
that, except by suggesting other formats with better suitability.
OTGH I've seen lots of numbers
Indeed small differences in XYZ coordinates, distances, etc. are not
meaningful, although certainly a structure can shift slightly from a true
optimum (all gradients are essentially zero) with rounding.
On the other hand, not every file format supports arbitrary precision (e.g., 8
decimals or
A comment: on the decimal place in the mol2 file format.
I have had experience with reviewers questioning the interpretation of
coordinates beyond 2nd-decimal.
Their argument was that coordinates from x-ray data are known with
certainty up to only the 2nd decimal place in Angstrom units.
Thus any
