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When searching for a compound, for example in this case Erythrose, using the SMILES formula obtained from OpenPHACTS (http://ops.rsc.org/OPS1782071), it brings up the error message "Internal server er…
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Here are some suggestions from Robert to improve the descriptions of the API calls.
In general, all URL's in the titles should be renamed to URI.
Current Description (CD)
New Suggestion (NS)
1. Com…
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So, gatherData in createMassBank.R has some major issues as of right now. I noticed this when playing around with the glucolesquerellin data in the GUI. By extension, the mbWorkflow is broken for cert…
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What did I do when I came across this issue? - Task performed:
Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES …
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I was thinking of building a file containing molecules and the associated biological data however I'm finding difficult to identify all the molecules that have been made on the project, whether there …
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Hi there,
I've been using SMILES to URL to find OPS compounds for SMILES given by a user. Now I have noticed that this method can fail to find a compound which really should be found (because it is a…
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_Issue by **[tsufz](https://github.com/tsufz)** from Tuesday Oct 22, 2013 at 16:30 GMT_
_Originally opened as https://github.com/sneumann/RMassBank/issues/24_
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I get this error while fetching dat…
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Project data is growing by the day and its important that the team find a way to archive, share and visualise data efficiently - ideally without team members requiring additional software. See also ht…
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How do we best view a collection of molecular structures and their biological activities?
This is a central challenge we have in OSM. It would be good if the casual medicinal chemist could simply bro…
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## Current agreement:
Here are some conclusions I propose based on the discussion:
- The requirement that private CAP systems do not want to let anyone know how many items they are creating rules out…