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Hello,
Am I right?
In my experience, molecular weight would be a molecular descriptor (one number for one molecule).
A molecular fingerprint is something else (one vector for one molecule).
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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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https://doi.org/10.1021/acs.molpharmaceut.7b00346
> Deep generative models are emerging technologies in drug discovery and biomarker development. In our recent work, we demonstrated a proof-of-conc…
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Hi @HellenNamulinda and @GemmaTuron
Find below a suggested outline of the features that XAI4Chem must have, and of the different examples we will offer in the MSc project.
## Components
The …
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http://doi.org/10.18632/oncotarget.14073
> Recent advances in deep learning and specifically in generative adversarial networks have demonstrated surprising results in generating new images and vid…
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Currently, datasets need to be downloaded and loaded with [OGB](https://github.com/snap-stanford/ogb/tree/master) or [TDC](https://tdcommons.ai/) libraries, or other sources. This requires additional …
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Hello, your friendly neighborhood computational chemist here!
I'd like to be able to perform vector searches over binary / boolean fields (in this case, molecular fingerprints e.g., https://chemicb…
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Test workflows
- [x] ChemSpider
- [x] Converter
- [x] HydrogenManipulation
- [x] Depiction
- [x] Depiction No Highlight
- [x] Element Filter
- [x] Line Notation
- [x] Lipinski
- [x] Signatu…
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As we know, SMILES usually expressed as 'CCNOCCN', but in your data ,what does '9|12|45|67' mean, how can we tran the SMILES to this
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Hi everyone
I just installed q2-qemistree. I am trying to run it using the demo data. I successfully generate the i) fragmentation trees and ii) molecular formulas. However, when I try to predict …