Fixes #24 - Githubissues

chembl / ChEMBL_Structure_Pipeline

ChEMBL database structure pipelines

MIT License

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Fixes #24 #25

Closed greglandrum closed 3 years ago

greglandrum commented 3 years ago

Fixes the flatten_tartrate() function, which was pretty broken before.

Problems fixed:

Ensures that only tartrate/tartaric acid fragments are matched, not tartrate substructures
Flattens the atoms in the fragment even if the fragment isn't the first atoms in the molecule
Works when more than one tartrate is present