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_The following is draft until this text is deleted._
Meeting Dec 4th 2020 at 2pm UK time at https://ucl.zoom.us/j/92800004715. This page follows on from #43 .
Recording is [here].
On the call…
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Hello,
Thank you for the nice work!
While using Xerus, i feel there might be many repeating querying from the database?
For instance a system with elements A, B, C, and D
the program try to quer…
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@mattodd I've done some scifinder searching on the nearest neighbours to the Enamine and Atomwise hits that @AJLloyd105 presented over the last few meetings. The summary is below. AW codes have been a…
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There are various public sources for medical data of varying quality. This issue tries to provide an organized overview of the most useful ones. Rating of quality of data/service is given in parenthes…
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Rough idea, might be not precise:
- Once there was no life. There was just inanimate matter, molecules flying everywhere.
- Organic matter formed into nucleic acids
- The first organic compounds …
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**Hello All:**
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I am computing descriptors for a set of compounds using a code similar to the one shown below:
```
# create descriptor calculator with ALL descriptors
suppl = Chem.SmilesMol…
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Chemical nomenclature is complex and ambiguous. Any attempt to disambiguate MUST record ambiguity. Thus acetyl-furan could be 1-acetyl-furan or 2-acetyl-furan,
OPSIN (https://opsin.ch.cam.ac.uk) giv…
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Currently, CAS numbers are only available from the IMS for compounds which are in the HMDB dataset. Maybe we should add additional linksets (e.g. Pubchem?) to add CAS numbers for all our molecules.
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> 
> Attempt to add ores. Just for fun
If fossil resources are added, what will they be? What…
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Thank you again to the winners for all the interesting suggestions for new active compounds (#19)! With so many different steps, I've been multitasking as much as possible to make these compounds as q…