Hello everyone,
Thank you for all your helpful suggestions.
I've taken careful note of them, and they have been extremely helpful in
guiding my work.
3D-QSAR is also new for me and your insights and expertise have been
incredibly valuable.
Thank you once again for your generous assistance.
Hi Ariadna,
In general the MACCS keys are not that good for comparing similarity. They
exist still for historical reasons. Back in the 1970s the company Molecular
Design Limited developed a program called "Molecular Access System" (MACCS) for
structure registration, substructure search, and
Hi,
Please do not duplicate questions/posts between the mailing list and github
discussions. That's spamming the community.
-greg
On Tue, Apr 23, 2024 at 4:10 PM Ariadna Llop Peiró
wrote:
> Hello everyone,
>
> I'm currently working with a dataset of chemical compounds, aiming to
> cluster
Hello everyone,
I'm currently working with a dataset of chemical compounds, aiming to
cluster them into different series to create a 3D-QSAR model. Up to this
point, I've been using Morgan Fingerprints to generate the descriptors and
cluster the compounds based on their Tanimoto Similarity:
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