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Commits on Jan 23, 2025

• Merge pull request Auto-Mech#613 from avcopan/dev

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• Fix: Random geometry embedding failures

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• Merge pull request Auto-Mech#612 from snelliott/dev

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Commits on Jan 21, 2025

• Merge pull request Auto-Mech#611 from avcopan/dev

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• Update: Switching to pyproject Pixi environment

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Commits on Jan 20, 2025

• Merge pull request Auto-Mech#610 from avcopan/dev

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• Fix: Mode normalization / display amplitude

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• Merge pull request Auto-Mech#609 from avcopan/dev

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• New: Display trajectory with py3Dmol

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Commits on Jan 17, 2025

• Merge pull request Auto-Mech#608 from avcopan/dev

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• Adjust vibrational amplitude for mode visibility

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Commits on Jan 16, 2025

• Merge pull request Auto-Mech#607 from avcopan/dev

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• New: Reaction class SMARTS for enumeration

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• Merge pull request Auto-Mech#606 from avcopan/dev

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• New: SMARTS for ring-forming scission

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Commits on Jan 13, 2025

• Fix: Reaction enumeration key mapping

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Commits on Jan 6, 2025

• Merge pull request Auto-Mech#605 from avcopan/dev

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• New: Normalize joined formulas

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Commits on Jan 4, 2025

• Merge pull request Auto-Mech#604 from avcopan/dev

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Commits on Jan 3, 2025

• New: Formula sorting + flexibility to use strings

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• Fix: Name generation for hydrogen

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• Merge pull request Auto-Mech#603 from avcopan/dev

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• Docs: Corrects minor typo

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• Clean: Drop products argument for enumeration

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• Fix: NumPy 2.0 incompatibility

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• Merge pull request Auto-Mech#602 from avcopan/dev

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• New: SMARTS-based enumeration of Reaction objects

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Commits on Jan 2, 2025

• Merge pull request Auto-Mech#601 from avcopan/dev

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• New: Enumerate reactions from SMARTS with RDKit

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Commits on Dec 27, 2024

• New: RDKit-based reaction mapper (WIP)

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• Merge pull request Auto-Mech#600 from lpratalimaffei/dev

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• added new line

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• lint fix

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• Merge pull request Auto-Mech#599 from lpratalimaffei/dev

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• add OH,CH3 subs; avoid duplicate substituents; add to tests

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