I've been quiet on this one since I'm traveling this week, but I want to
briefly weigh in on the fingerprint aspects since I think some terms are
being used incorrectly and that's maybe making things even more confusing.
I believe that the terms "collision" as applied to fingerprints normally
It is very far from a solved problem, since it depends strongly on the
interactions within the crystal. And it’s not terribly uncommon for a
drug-like compound to exhibit different crystal forms, each with its own
melting point and solubility. This has been an issue for drug formulation,
where you
Hi
It sounds to me like you're already getting better results than you could
reasonably expect.
Prediction of melting point is a phenomenally difficult thing to do; you're
trying to find the temperature at which a (generally undefined) solid
crystalline phase is in equilibrium with a (probably
Your radius and bitvector lengths are too small for such a big training
set. You probably have bit collisions or the radius is not enough to
capture the differences in substructures, that's why you see that artifact.
Try radius 3, bitvector length 4096. I think that you have enough training
Hi Michal,
I think if you can provide several examples of structures having
identical bitstrings this will help a lot to better understand the issue.
Pavel.
On 10/10/18 14:15, Michal Krompiec wrote:
Hi Thomas,
Radius 2, 2048 bits, 5200 data points.
On Wed, 10 Oct 2018 at 13:13, Thomas
Hi Thomas,
Radius 2, 2048 bits, 5200 data points.
On Wed, 10 Oct 2018 at 13:13, Thomas Evangelidis wrote:
> What's your bitvector length and radius? How many training samples do you
> have?
>
> On Wed, 10 Oct 2018 at 13:51, Michal Krompiec
> wrote:
>
>> Hi all,
>> I have a slightly off-topic
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