6 digits seems perfectly fine for me.
On Fri, 5 Oct 2018 at 14:26, Greg Landrum wrote:
>
> On Fri, Oct 5, 2018 at 2:42 PM Ivan Tubert-Brohman <
> ivan.tubert-broh...@schrodinger.com> wrote:
>
>> In the newer "V3000", the atom line is not column-based, which I believe
>> gives more freedom to
On Fri, Oct 5, 2018 at 2:42 PM Ivan Tubert-Brohman <
ivan.tubert-broh...@schrodinger.com> wrote:
> In the newer "V3000", the atom line is not column-based, which I believe
> gives more freedom to implementers to decide the precision of the
> coordinates. You can force RDKit to write in this
Hi Michal,
The old SDF format (aka V2000 CTAB) is column-based, as things often were
in the era of Fortran 77 and punch cards. Not only the precision but also
the exact position of each value on the line is specified! Here's what the
spec says:
The Atom Block is made up of atom lines, one line
Hi Jan,
Thanks, 6 digits is OK! Forcing V3000 did the trick:
sdf_out=Chem.SDWriter(outfile)
sdf_out.SetForceV3000(True)
Best,
Michal
On Fri, 5 Oct 2018 at 12:59, Jan Holst Jensen wrote:
> Hi Michal,
>
> V2000 format is restricted by its specification to fixed format with 4
> decimals. V3000
Hi Michal,
V2000 format is restricted by its specification to fixed format with 4
decimals. V3000 output is not restricted to a fixed format, but the
current code still rounds it in practice as seen below.
To get extra precision you could change the formatting of x, y, and z
coordinate
Hello,
Is it possible to control the number of significant digits of XYZ
coordinates? I am modifying coordinates of my molecules
using SetAtomPosition but when I save them into an SDF it seems that the
precision is limited to 4 digits after the decimal point (I'd like 10
instead...).
Best wishes,
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