GitLab

changed "norman_S60" to "transformations" thanks to Jeff's updates PubChem side. @adelene.lai this should resolve the errors you saw this morning.

add merged S60+66+68 underlying Transformations section

See merge request !6

...to latest CSV

... hopefully fixing charge issues in S61 and making minor text changes as requested by Adela in S72

...as requested

harder AND NOT statement in SMARTS ...

...based on conversations with Zhanyun Wang & Evan

Updated incorrect synonyms in S13 and S17 thanks to feedback from Leon (PubChem)

... to start the process. See keywords_README.txt for explanations on how these were created.

NOTE: the majority of the dataset is mapped up by QSAR-ready SMILES generated from compiled source SMILES. I've added the QSAR-ready information as row 79 without synonyms (not available) and the name/CAS/source_SMILES associations in row 80.

Fixing mini bug in ToxicityInfo preventing write-out of info

adding extra terms and index correction

adding switch between formula and exact mass for PCLite.BM

commented out mk_cmpd_info.CompTox (now run in advance of the script) to avoid overwriting MS/MS. Alternative would be to add skipMSMS=T

Updated mapping file to new SusDat files. CAUTION: these files potentially have issues as S0 has grown by 30K substances.

Synonym change added to Zenodo files, updated mapping files here.

pubchemlite: Add postbuild metfrag CSV size tests

See merge request !5

* pubchemlite/sanity_postbuild: Fix the test.

* pubchemlite/pb-lite-driver.sh:
  Helper scripts must be sourced, because the arrays cannot be
  "exported" in bash (any version).