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Related to #85... Change requests for PhET-iO instrumentation:
Uninstrument these elements:
- [x] `platesNode`
- [x] `partialCharge*Node`
- [x] `bondDipole*Node`
- [x] `molecularDipoleNode`
- …
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Chemical-Gene associations are an important data type that is currently missing/underrepresented across the Translator ecosystem of knowledge sources and services. CTD provides a dataset with over 1…
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Hi all,
Very nice paper, I'm looking forward to learning more about the SELFIES representation and using them in my own generative models. I'm wondering if you could provide an example of translati…
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Hi Colton: we currently have automated fragmentation of .xyz files using a guess.txt parser, in which the number of atoms per molecular fragment (along with its charge and spinmult) are specified. On…
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Do you want to move the repo under https://github.com/MDAnalysis – you'll have full admin permissions, we can pin it to the top of the repo list, we can easily make docs appear under https://www.mdana…
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Not sure if this is the best forum for this but here goes.
I have used chemprop for several IC50 data sets and run in to the same problem: the RMSE is OK, but the R2 is very bad. I get better res…
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Hi all,
I've been trying to use the UCCSD ansatz generating functions, and have run into a couple of problems that I was hoping you could help me with. I've tried generating general UCCSD and singl…
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As one can see for the following Item, Senior Theses Items imported from submissions for certificate programs are members of multiple collections, one being the departmental collection, the other bein…
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Our May Relay goal will consider use cases of target landscaping and drug repurposing, with a specific focus on ensuring that provenance returned is sufficient for users’ needs and also to confirm tha…
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I'm trying to visualise a merged molecule (i.e. related to https://github.com/michellab/BioSimSpace/issues/209) with RDKit. For this, I need to write a merged molecule to file, then load with RDKit. T…