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Releases: chembl/ChEMBL_Structure_Pipeline

1.2.2

25 Oct 15:20
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  • Python 3.12 compatiblity
  • RDKit 2023.9.1 compatiblitiy

1.2.0

25 Nov 16:23
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This version will be first used in ChEMBL for ChEMBL33.

  • sanitize_mol now RDKit sanitizes by default
  • normalisation rule for azides added

1.1.0

04 Nov 16:21
d1c3645
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This version will be first used in ChEMBL for ChEMBL33.

  • added Dimepranol as a salt (thanks @FionaEBI)
  • using RDKit 2022.09.01 (with inchi 1.06, ChEMBL currently still using inchi 1.05)
  • pip installable (thanks @djm-healx)
  • nose replaced with pytest
  • metals list as a set (thanks @UnixJunkie)
  • fixed chirality issue #24 (thanks @greglandrum )

1.0.0

11 Feb 16:03
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First public version