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Sign up[SOLVED] Add number of compounds to Record Index page #175
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schymane
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enhancement
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Apr 27, 2019
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Indeed, useful as "Reference URL" here:
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ChemConnector
commented
Apr 27, 2019
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Good idea. And you and I have exchanged on the need for some of the chemicals to be collapsed together too so the curation effort would affect those numbers. If you want me to do anything re looking for duplicates with mapping exercise let me know. I will dedicate a little time every day. |
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On that note we could add the number of compounds by unique InChIKeys and also the numbers by unique first block to collapse down the (stereo)isomers ... would be an interesting statistic to have. |
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Implemented with 50fb7ca and rolled out on the dev server server. I added 3 numbers: Unique Spectra corresponds to the the total number of accessions, Unique Compounds is the count of unique InChI-keys and Unique Isomers is the count of unique first blocks of InChI-keys. I have not added a section of records without InChI-keys which is around 3000 atm. With some work it will come down to less than 900. This can be closed with the next rollout of the official MassBank server. |
meier-rene
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Add number of compounds to Record Index page
[SOLVED] Add number of compounds to Record Index page
Apr 30, 2019
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I updated the entry in Wikidata: https://www.wikidata.org/wiki/Property:P6689 |
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Can you revert that? The numbers I added in wikidata were the numbers with accession IDs AND InChIKeys (the data we provided), unique spectra contains several without InChIKeys ...
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PI: EnvCheminf @ LCSB
FNR ATTRACT Fellow
emma.schymanski@uni.lu
On Tue, Apr 30, 2019 at 10:29 AM +0200, "Egon Willighagen" <notifications@github.com<mailto:notifications@github.com>> wrote:
I updated the entry in Wikidata: https://www.wikidata.org/wiki/Property:P6689
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Maybe we need to add the number of spectra with InChIKeys to the record index as well?
…-------------------------------------------
PI: EnvCheminf @ LCSB
FNR ATTRACT Fellow
emma.schymanski@uni.lu
On Tue, Apr 30, 2019 at 11:16 AM +0200, "Emma SCHYMANSKI" <emma.schymanski@uni.lu<mailto:emma.schymanski@uni.lu>> wrote:
Can you revert that? The numbers I added in wikidata were the numbers with accession IDs AND InChIKeys (the data we provided), unique spectra contains several without InChIKeys ...
-------------------------------------------
PI: EnvCheminf @ LCSB
FNR ATTRACT Fellow
emma.schymanski@uni.lu
On Tue, Apr 30, 2019 at 10:29 AM +0200, "Egon Willighagen" <notifications@github.com<mailto:notifications@github.com>> wrote:
I updated the entry in Wikidata: https://www.wikidata.org/wiki/Property:P6689
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You are receiving this because you authored the thread.
Reply to this email directly, view it on GitHub<#175 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AA7BV7M24Q7R3ZN7TQJUENDPS77NDANCNFSM4HI33IOA>.
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schymane commentedApr 27, 2019
The number of compounds in MassBank is not available anywhere ... we should have basic stats on how many compounds by unique InChIKeys and a number of records without InChIKeys (for instance).
A total number of spectra would also be good (and the answer is not >186,000, see #174) :-) but can be calculated relatively easily by adding pos and neg numbers - this is not the case for compounds (e.g. adding by name - due to naming inconsistencies, and the number of letters/numbers there in the range...