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Commits on Jan 6, 2025

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

  Show description for ce58544
  avcopan

  authored
  ce58544

• New: Normalize joined formulas

  Show description for c842924
  avcopan

  committed
  c842924

Commits on Jan 4, 2025

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

  Show description for 0c9606e
  avcopan

  authored
  0c9606e

Commits on Jan 3, 2025

• New: Formula sorting + flexibility to use strings

  avcopan

  committed
  075f8bf

• Fix: Name generation for hydrogen

  Show description for d5cb65f
  avcopan

  committed
  d5cb65f

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

  Show description for e9c65c2
  avcopan

  authored
  e9c65c2

• Docs: Corrects minor typo

  avcopan

  committed
  a10d7f8

• Clean: Drop products argument for enumeration

  Show description for e76df53
  avcopan

  committed
  e76df53

• Fix: NumPy 2.0 incompatibility

  avcopan

  committed
  8eabefb

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

  Show description for a6fbe94
  avcopan

  authored
  a6fbe94

• New: SMARTS-based enumeration of Reaction objects

  Show description for fb8c4af
  avcopan

  committed
  fb8c4af

Commits on Jan 2, 2025

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

  Show description for 0568bcb
  avcopan

  authored
  0568bcb

• New: Enumerate reactions from SMARTS with RDKit

  Show description for 2bd1fd7
  avcopan

  committed
  2bd1fd7

Commits on Dec 27, 2024

• New: RDKit-based reaction mapper (WIP)

  avcopan

  committed
  f4cd07c

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

  Show description for c0dd064
  lpratalimaffei

  authored
  c0dd064

• added new line

  lpratalimaffei

  committed
  b79a568

• lint fix

  lpratalimaffei

  committed
  fba5174

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

  Show description for ac8ada2
  lpratalimaffei

  authored
  ac8ada2

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

  lpratalimaffei

  committed
  3f35483

Commits on Dec 19, 2024

• Merge pull request Auto-Mech#598 from avcopan/dev

  Show description for 825efd2
  avcopan

  authored
  825efd2

• New: Normalize formulas before comparing them

  avcopan

  committed
  c6e523b

• Merge pull request Auto-Mech#596 from avcopan/dev

  Show description for 16142ad
  avcopan

  authored
  16142ad

Commits on Dec 18, 2024

• Refactor: Clean up docstrings and type annotations with GH Copilot

  Show description for 75348cf
  avcopan

  committed
  75348cf

• Merge pull request Auto-Mech#595 from avcopan/dev

  Show description for 6eb6626
  avcopan

  authored
  6eb6626

Commits on Dec 17, 2024

• Lint: Formats/adds type annotations to kTP code

  avcopan

  committed
  ebcbc7c

Commits on Dec 13, 2024

• Merge pull request Auto-Mech#594 from NVJY/dev

  Show description for 0667cdc
  avcopan

  authored
  0667cdc

Commits on Dec 12, 2024

• Adds Translators to xarray_wrappers.py

  NVJY

  committed
  90b9089

• Merge pull request Auto-Mech#593 from avcopan/dev

  Show description for b2e7b12
  avcopan

  authored
  b2e7b12

• Fix: Stop including strained structures by default

  Show description for 16683a4
  avcopan

  committed
  16683a4

• Fix: Never include bad ring migrations

  Show description for d86e872
  avcopan

  committed
  d86e872

• Fix: Stereo correction for ring H-migrations

  Show description for 9ed1554
  avcopan

  committed
  9ed1554

Commits on Dec 6, 2024

• Merge pull request Auto-Mech#592 from avcopan/dev

  Show description for 16f49d5
  avcopan

  authored
  16f49d5

• New: Functions for working with formulas

  avcopan

  committed
  c8e489f

Commits on Dec 5, 2024

• Merge pull request Auto-Mech#591 from avcopan/dev

  Show description for d36603b
  avcopan

  authored
  d36603b

• New: Allow None values in formula

  avcopan

  committed
  a2515df

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