Chembl-structure-pipeline

Latest version: v1.2.2

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1.2.2

- Python 3.12 compatiblity
- RDKit 2023.9.1 compatiblitiy

1.2.0

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

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 https://github.com/chembl/ChEMBL_Structure_Pipeline/issues/24 (thanks greglandrum )

1.0.0

First public version

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Has known vulnerabilities

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