Implement standardisation for fragnet search queries - Githubissues

InformaticsMatters / fragnet

Fragment network tooling

Apache License 2.0

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Implement standardisation for fragnet search queries #25

Open tdudgeon opened 4 years ago

tdudgeon commented 4 years ago

Query molecules need the same standardisation that occurs when building the fragment network.

tdudgeon commented 4 years ago

Standardization in RDKit still does not seem to work fully in 2020.03.1. See: https://github.com/rdkit/rdkit/issues/3053 https://github.com/rdkit/rdkit/issues/3054

tdudgeon commented 4 years ago

This commit fixes the standardizer issues and standardization is now happening. https://github.com/InformaticsMatters/fragnet/commit/9622c9d247025e922e8d46e50abc54e3e7e261ad