Minedatabase

Latest version: v2.2.0

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2.1.0

Major Changes
- Updated generalized rules to final published version
- Remove stereochem from input compounds (bug fix)
- Postsanitize SMILES strings with aromatic nitrogens when inputting and generating new compounds so that they aren't thrown out (bug fix)
- Atom balance charge correction (bug fix)
- Fixed kekulization issues where molecules with aromatic carbons were being thrown out (bug fix)

2.0.0

Major upgrade to MINE Database which includes but is not limited to:
- Filters, with many examples
- More efficient network generation and parallelization
- Overhaul of MongoDB schema
- Pickaxe run template file, with a plethora of new options for running pickaxe
- CLI still functional but will no longer be updated/maintained

pypi: https://pypi.org/project/minedatabase/#description

docs: https://mine-database.readthedocs.io/en/latest/

2.0.beta.1

Major Updates to MINE-Database.

Links

Releases

Has known vulnerabilities

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