Upload 14 files
Browse files- .gitattributes +7 -0
- qm9_all_raw_spe/.DS_Store +0 -0
- qm9_all_raw_spe/1d_cnmr_dept.csv +3 -0
- qm9_all_raw_spe/1d_fnmr.csv +0 -0
- qm9_all_raw_spe/1d_hnmr.csv +3 -0
- qm9_all_raw_spe/1d_nnmr.csv +0 -0
- qm9_all_raw_spe/1d_onmr.csv +0 -0
- qm9_all_raw_spe/2d_cnmr_ina_chsqc.csv +3 -0
- qm9_all_raw_spe/2d_h_j2d.csv +3 -0
- qm9_all_raw_spe/2d_hcosy.csv +3 -0
- qm9_all_raw_spe/2d_hhsqc.csv +3 -0
- qm9_all_raw_spe/ir_82.csv +3 -0
- qm9_all_raw_spe/ms.csv +0 -0
- qm9_all_raw_spe/smiles.csv +0 -0
- qm9_all_raw_spe/uv.csv +0 -0
.gitattributes
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@@ -67,3 +67,10 @@ ms-mol2mol/zinc_400m_6.csv filter=lfs diff=lfs merge=lfs -text
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ms-mol2mol/zinc_400m_7.csv filter=lfs diff=lfs merge=lfs -text
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ms-mol2mol/zinc_400m_8.csv filter=lfs diff=lfs merge=lfs -text
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ms-mol2mol/zinc_400m_9.csv filter=lfs diff=lfs merge=lfs -text
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ms-mol2mol/zinc_400m_7.csv filter=lfs diff=lfs merge=lfs -text
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ms-mol2mol/zinc_400m_8.csv filter=lfs diff=lfs merge=lfs -text
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ms-mol2mol/zinc_400m_9.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/1d_cnmr_dept.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/1d_hnmr.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/2d_cnmr_ina_chsqc.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/2d_h_j2d.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/2d_hcosy.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/2d_hhsqc.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/ir_82.csv filter=lfs diff=lfs merge=lfs -text
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qm9_all_raw_spe/.DS_Store
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qm9_all_raw_spe/1d_cnmr_dept.csv
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size 21399078
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qm9_all_raw_spe/1d_fnmr.csv
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qm9_all_raw_spe/1d_hnmr.csv
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size 58657975
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qm9_all_raw_spe/1d_nnmr.csv
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qm9_all_raw_spe/1d_onmr.csv
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qm9_all_raw_spe/2d_cnmr_ina_chsqc.csv
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size 122007603
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qm9_all_raw_spe/2d_h_j2d.csv
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version https://git-lfs.github.com/spec/v1
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oid sha256:bd82041223e10f7a8bfb72aeaab5fa1602f61ab1cf67bb8765b83128457aa40a
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size 127048603
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qm9_all_raw_spe/2d_hcosy.csv
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version https://git-lfs.github.com/spec/v1
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size 115013122
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qm9_all_raw_spe/2d_hhsqc.csv
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version https://git-lfs.github.com/spec/v1
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size 42823369
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qm9_all_raw_spe/ir_82.csv
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version https://git-lfs.github.com/spec/v1
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oid sha256:3c6dec8f35299d64606227012beb6497080d51c0137209ec14a82683f6bfdd0a
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size 100837895
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qm9_all_raw_spe/ms.csv
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qm9_all_raw_spe/smiles.csv
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qm9_all_raw_spe/uv.csv
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