Fixes #22 - Githubissues

rinikerlab / lightweight-registration

https://pubs.acs.org/doi/full/10.1021/acs.jcim.4c01133

MIT License

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Fixes #22 #24

Closed greglandrum closed 1 year ago

greglandrum commented 1 year ago

Changes here:

Do not sanitize molecules on reading
Add simple "sanitize" standardizer
Mols which fail sanitization are now tagged as FILTERED, not PARSE_FAILURE
Move default standardizations to standardization_lib