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Hi!
By chance, I believe I have found definitive proof that the [current implementation of MAP4 available in this library](https://github.com/scikit-fingerprints/scikit-fingerprints/blob/05326d0504…
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There are multiple places where chemical fingerprints are calculated in the ‘clm’ package, and this implies a decision about what fingerprinting algorithm to use. Currently, the code switches back and…
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Hello, first of all, cool idea of a 3D extension to the ECFP, i would like to use them in my project.
I have created rdkit mol objects with `Chem.MolFromXYZBlock` already and used them with the mor…
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In MultitaskScaffoldSplitter, with certain datasets, you often see warning messages saying "two scaffolds match exactly?!?". This happens when the minimum Tanimoto distance between pairs of compounds …
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At line 120 of genra/rax/skl/reg.py the code `neigh_dist_n = neigh_dist / neigh_dist.max()` will not work if neigh_dist.max() = 0. I produced the error by running code that asks GenraPredValueHybrid …
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- [x] Create a set of suggested scoring criteria
- [x] Each of these should have an accessible implementation in HIPPO
- [x] Revisit base implementations with scaffold table (#132)
- [x] Assess perfor…
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With the regulat functor: only exact distances are used.
If the user knows a cheap to compute upper bound, we could exploit that
one as often as possible.
Inspired by:
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Swamidass, S. J., & B…
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For example, what are matrix aggregating methods and can you give a description for each one more elaborately?
Is this similar to chemical fingerprints or not at all?
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To enrich the current version of the CREW-ASPIS-chemicals-dataset (see https://github.com/ontox-hu/ontox-nlp-iris/blob/main/code/aspis_select_workflow.ipynb) we could do all or multiple of the followi…
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We discussed this manuscript https://openreview.net/forum?id=S1gBgnR9Y7
Their setting is to use 1/3 of the images in the Cell Painting dataset that area also present in CHEMBL to predict 209 CHEMBL…