Mhh, your choices of test molecules sounds like going from poster child to
archenemy of conformation generation algorithms :-)
-
| Markus Sitzmann
| markus.sitzm...@gmail.com
> On 7. Sep 2017, at 18:59, Jason Biggs wrote:
>
> I've never had success using t
Too much symmetry for conformational comparison?
Many or most conformation generators will test new conformations for a
match with previously generated conformations, and will bail out if they
can't exhaust all possibilities.
(I don't know if this is the case RDKit facilities.)
-P.
On Thu, Sep
I've never had success using the ETKDG or KDG methods for fullerenes, when
trying on C60 it goes for a long time and returns -1. The ETDG method
works on C60, but fails on your C60H60.
One thing you could try is to embed the hydrogen-suppressed structure, then
add the hydrogens
RDKit::DGeomHelpe
Hello all!
I've just started to use RDKit, and now I'm trying to generate some 3D
conformation for a molecule. ETKDG successfully optimized cyclohexane, so
I've tried some more complex example.
It was this fullerene-like structure (with all the single bonds and every C
atom having H atom attached)
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