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onreactor

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Commits on Feb 12, 2023

• Isomorphism query optimization removed. Manual atom ordering is better.

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Commits on Jan 23, 2023

• Refactored isomorphism code

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Commits on Jan 13, 2023

• * remove_hydrogen_bonds refactored to remove_coordinate_bonds

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Commits on Jan 12, 2023

• * implemented implicit hydrogens calculation on simple aromatic rings.

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Commits on Jan 3, 2023

• new complexes standardization rules added.

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Commits on Dec 14, 2022

• fixup

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• auto clean2d for depiction added.

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Commits on Nov 16, 2022

• svg depiction width/height setup options.

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Commits on Nov 9, 2022

• kekule fixed for Metal-pyridine complexes.

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Commits on Oct 13, 2022

• * thiele fixed for P

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Commits on Oct 12, 2022

• * torch amp fixed.

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• * torch amp added.

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• * thiele rare mismatch fixed.

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Commits on Oct 11, 2022

• mapper ad-hoc'ed.

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• metathesis remapper fixed.

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Commits on Oct 3, 2022

• contract ions crushing bug fixed.

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• rule added.

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Commits on Sep 29, 2022

• biradicals group rules removed.

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Commits on Aug 29, 2022

• wedge parsing fix.

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Commits on Aug 25, 2022

• wedge map refactored.

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Commits on Aug 22, 2022

• new standardization rule.

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• wedge bond mapping refactored.

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• thiele fixed.

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Commits on Aug 19, 2022

• fixed locks in tautomers generation.

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Commits on Aug 18, 2022

• fixed thiele

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Commits on Aug 17, 2022

• fix_tautomers now available for reaction standardization.

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Commits on Aug 9, 2022

• smiles-drawer updated.

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Commits on Jul 8, 2022

• remove_reagents method improved.

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Commits on Jun 15, 2022

• * Reactor call api changed. now reactants separated as individual arguments

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Commits on Jun 10, 2022

• new options to tautomer enumerator added.

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Commits on Jun 8, 2022

• new smiles formatting key: !z - disable charges information.

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Commits on Jun 7, 2022

• enumeration sugar added.

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Commits on Jun 1, 2022

• `thiele` procedure fixed for ring-double_bond-ring pattern.

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Commits on May 23, 2022

• more acids

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• remove_acids implemented.

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