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**Describe the bug**
I'm running a CCSD calculation with a large basis set (cc-pCV6Z) on a water molecule. With some non-default settings, I can get the calculation to converge, albeit slowly, usin…
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Workflow C is using a temporary workaround: querying an explicit subset of one or more KPs. This works, but it extra steps and complexity to the demo, and communication about the demo. It's better to …
jh111 updated
3 years ago
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Hello. I can't find the term "high throughput screening (HTS)" in the ontology and wonder if you would be able to add this term? As it is very common term used by early drug discovery scientists, it w…
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Dear Blake3 Team,
BACKGROUND:
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My Coursework is about hashing speed.
I tested Blake3, Shake and K12 with different inputs and outputs.
input sizes tested: 1KB till 10GB; output s…
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https://pubmed.ncbi.nlm.nih.gov/11581659/
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It looks like DrugTargetCommons is full of high-throughput screening data. We should review these records and select for ones that are of note / likely value. It is hard to believe that this team has …
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https://pubmed.ncbi.nlm.nih.gov/24378760/
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Greetings sir,
I want to use DeepPurpose for Virtual screening using drugs downloaded from databases with a certain protein.
Can you give me information on how to do this? such as the preparati…
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Meeting 31/7/20 at 2pm UK time at https://ucl.zoom.us/j/92800004715. This page follows on from #22.
Recording is [here](https://youtu.be/LPcbZEa6njs). On the call: me, @danaklug, @edwintse (we didn…
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**Is your feature request related to a problem? Please describe.**
I'd like to perform screening of metagenomic assemblies for nrps/pks
gene clusters in an automated way. So far, antiSMASH generates…