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Commits on Jan 23, 2025

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

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Commits on Sep 4, 2024

• display options from inchi as well

  snelliott

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  7aa464b

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Commits on Jun 25, 2024

• misc test broken

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  8e39a92

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• add reaction object to TS sym test

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  54ed1f5

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• reverting test

  

  snelliott

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  Andrea Della Libera

  committed
  9401862

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• put back extending linear segment as default because its breaking everything to not have it be the default and I dont remember what I was debugging

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  baa9d37

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• rotational bond keys update test fix

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  c125651

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• include symm in tests

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  e398872

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• fix lint issue

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  f69954f

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• sym test data

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  6962f39

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• our current mechdriver user input parsers use this function, but need nested dictionary

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  5933b08

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• make reactionInfo from reaction string name

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  684cc2c

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• choose to include adjacent-to-linear bonds in rotational bond keys

  

  snelliott

  authored and

  Andrea Della Libera

  committed
  7375fd0

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• Merge pull request Auto-Mech#508 from snelliott/dev

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  49fb0cc

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• misc test broken

  snelliott

  committed
  3861fe3

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• add reaction object to TS sym test

  snelliott

  committed
  92ef5f4

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• reverting test

  snelliott

  committed
  95d9080

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Commits on Jun 24, 2024

• put back extending linear segment as default because its breaking everything to not have it be the default and I dont remember what I was debugging

  snelliott

  committed
  e1a0750

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• rotational bond keys update test fix

  snelliott

  committed
  62677af

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• include symm in tests

  snelliott

  committed
  f7a93d5

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• fix lint issue

  snelliott

  committed
  69a4b0e

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• sym test data

  snelliott

  committed
  c263c1e

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• our current mechdriver user input parsers use this function, but need nested dictionary

  snelliott

  committed
  21564fb

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• make reactionInfo from reaction string name

  snelliott

  committed
  13ce49c

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• choose to include adjacent-to-linear bonds in rotational bond keys

  snelliott

  committed
  8183d5b

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Commits on Apr 22, 2024

• Merge pull request Auto-Mech#480 from snelliott/dev

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• symmetry numbers correct to the best of our understanding atm

  snelliott

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Commits on Apr 4, 2024

• Merge pull request Auto-Mech#478 from snelliott/dev

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• sym numbers still wrong but dont crash jobs

  snelliott

  committed
  6cd8a19

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• sym numbers still wrong but dont crash jobs

  snelliott

  committed
  ca85a34

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• remove my print statements

  snelliott

  committed
  f5714e7

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• working on symm fix

  snelliott

  committed
  9f41b2e

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• spiro rings in ring keys function

  snelliott

  committed
  7917968

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Commits on Dec 18, 2023

• Merge pull request Auto-Mech#458 from snelliott/dev

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• fix bond key not in zmatrix for ring beta scissions

  snelliott

  committed
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