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Restore data files from Git LFS to standard git #111

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Merged
jdaymude merged 3 commits into from
Aug 6, 2025
Merged

Restore data files from Git LFS to standard git #111

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9c62060
refactor: Restore .mol files in data/ from Git LFS to standard git
jdaymude Aug 6, 2025
ed242b2
build: Remove Git LFS options in GitHub CI checkout
jdaymude Aug 6, 2025
bcd23bc
build: remove git-lfs from flake, update lockfile
AgentElement Aug 6, 2025
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2 changes: 0 additions & 2 deletions .gitattributes
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This file was deleted.

6 changes: 0 additions & 6 deletions .github/workflows/python.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -30,8 +30,6 @@ jobs:
target: x86_64
steps:
- uses: actions/checkout@v4
with:
lfs: true
- uses: actions/setup-python@v5
with:
python-version: 3.x
Expand Down Expand Up @@ -70,8 +68,6 @@ jobs:
target: aarch64
steps:
- uses: actions/checkout@v4
with:
lfs: true
- uses: actions/setup-python@v5
with:
python-version: 3.x
Expand Down Expand Up @@ -115,8 +111,6 @@ jobs:
target: aarch64
steps:
- uses: actions/checkout@v4
with:
lfs: true
- uses: actions/setup-python@v5
with:
python-version: 3.x
Expand Down
2 changes: 0 additions & 2 deletions .github/workflows/rust.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -39,8 +39,6 @@ jobs:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
with:
lfs: true
- name: Test
run: cargo test --verbose

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38 changes: 35 additions & 3 deletions data/checks/anthracene.mol
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25 changes: 22 additions & 3 deletions data/checks/aspartic.mol
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34 changes: 31 additions & 3 deletions data/checks/aspirin.mol
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20 changes: 17 additions & 3 deletions data/checks/benzene.mol
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37 changes: 34 additions & 3 deletions data/checks/caffeine.mol
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47 changes: 44 additions & 3 deletions data/checks/chrysene.mol
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53 changes: 50 additions & 3 deletions data/checks/cyanidin.mol
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Original file line number Diff line number Diff line change
@@ -1,3 +1,50 @@
version https://git-lfs.github.com/spec/v1
oid sha256:ef819611cc844001a2c9611889ba58521c1b42c510d456c346ac645ce694bd22
size 2047



21 23 0 0 0 0 0 0 0 0999 V2000
26.2217 -15.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.2217 -16.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 3 1
M END
20 changes: 17 additions & 3 deletions data/checks/ethylenethiourea.mol
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48 changes: 45 additions & 3 deletions data/checks/fosfructose.mol
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Original file line number Diff line number Diff line change
@@ -1,3 +1,45 @@
version https://git-lfs.github.com/spec/v1
oid sha256:788f453a0866403718b9d40abcf1ebe225bd3814dbd2514fcd1fd8cdb70282e9
size 1893



20 20 0 0 1 0 0 0 0 0999 V2000
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M END
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