- 27 Jan, 2023 3 commits
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Emma Schymanski authored
...for deposition and classification tree
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Emma Schymanski authored
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Emma Schymanski authored
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- 10 Jan, 2023 2 commits
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Emma Schymanski authored
...based on call with Evan ...
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Emma Schymanski authored
...to attempt to reorder the SLE lists in numerical order in the List of Lists sections
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- 02 Jan, 2023 1 commit
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Emma Schymanski authored
...to Dec 30, 2022 version
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- 23 Dec, 2022 8 commits
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Emma Schymanski authored
... updated transformation mappings
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Emma Schymanski authored
...with Emma Palm's first dataset! New structures and transformations...
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Emma Schymanski authored
added first set of transformations from Emma Palm
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Emma Schymanski authored
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Emma Schymanski authored
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Emma Schymanski authored
...in mapping files
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Emma Schymanski authored
added radical IKs
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Emma Schymanski authored
added CIDs for freshly-deposited entries, added the two radicals deposited via SDF with SMILES matching the preferred representation from deposition (since 4 SMILES collapsed to 2 CIDs/IKs). No accompanying transformations yet, these are still WiP.
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- 22 Dec, 2022 1 commit
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Emma Schymanski authored
...more changes from Evan to come where we can then trim down duplicates...
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- 21 Dec, 2022 2 commits
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Emma Schymanski authored
...with several new structures for deposition.
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Emma Schymanski authored
...excluding radicals from the Wanxin Li dataset
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- 20 Dec, 2022 1 commit
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Emma Schymanski authored
...so that they will display before wording is updated...
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- 19 Dec, 2022 1 commit
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Emma Schymanski authored
added new annotation file with InChIKeys mapped / added for ACES. The deposition file did not change (just the record number was updated).
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- 18 Dec, 2022 7 commits
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Emma Schymanski authored
...and fixed two other minor formatting issues for other list mappings
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Emma Schymanski authored
...to add new version of S74
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Emma Schymanski authored
added Barisci transformations
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Emma Schymanski authored
fixed non-stereo CID with stereo CID (163201609 => 166001338)
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Emma Schymanski authored
Updated with new InChIKey with stereo
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Emma Schymanski authored
fixed MS/MS spectra to be more legible
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Emma Schymanski authored
added synonym for updated structure with stereochem (CID 163201609 => 166001338). Left in synonym for old CID as it's still valid, but will probably go non-live soon.
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- 17 Dec, 2022 1 commit
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Emma Schymanski authored
A first go at tool tips for the new section. Some of these are currently redundant (i.e. two alternatives for one eventual node header)
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- 16 Dec, 2022 1 commit
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Emma Schymanski authored
Entries in wikidata with CxSMILES entries, many of which have CAS numbers
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- 14 Dec, 2022 4 commits
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Emma Schymanski authored
Updates according to feedback from Leon, added some IUPAC names
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Emma Schymanski authored
...new release 2022.12
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Emma Schymanski authored
Added names and EC numbers for the new CIDs in S100 PFASREACH
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Emma Schymanski authored
...added in new CIDs following deposition. No new entries
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- 12 Dec, 2022 8 commits
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Emma Schymanski authored
added Monomer to the types
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Emma Schymanski authored
...some CompTox CID counts still mismatched.
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Emma Schymanski authored
...with new CompTox list, plus updating lots of CIDs (many counts shifted down)
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Emma Schymanski authored
...one new list (CCL5PFAS). Several CID numbers have shifted
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Emma Schymanski authored
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Emma Schymanski authored
note some CIDs are missing, will have to be added post deposition
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Emma Schymanski authored
...to the mapping files. A milestone list! (even if we already added 101 and 103...)
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Emma Schymanski authored
... to mapping files. S100 to come soon.
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