gdb added and reformatted others
Browse files- Kaggle/chembl_22_clean_1576904_sorted_std_final.smi +2 -2
- emolecules/free/2024-10-01/version.smi +2 -2
- emolecules/orderbb/2024-10-01/parent.smi +2 -2
- emolecules/orderbb/2024-10-01/version.smi +2 -2
- emolecules/ordersc/2024-10-01/parent.smi +2 -2
- emolecules/ordersc/2024-10-01/version.smi +2 -2
- gdb/ChEMBL.FL.smi +3 -0
- gdb/FDB-17-fragmentset.smi +3 -0
- gdb/FragranceDB.FL.smi +3 -0
- gdb/FragranceDB.smi +3 -0
- gdb/GDB-13s.smi +3 -0
- gdb/GDB13_Subset-AB.smi +3 -0
- gdb/GDB17.50000000.smi +3 -0
- gdb/GDB4c3D.smi +3 -0
- gdb/GDBChEMBL.smi +3 -0
- gdb/GDBMedChem.smi +3 -0
- gdb/PubChem.FL.smi +3 -0
- gdb/TasteDB.smi +3 -0
- gdb/ZINC.FL.smi +3 -0
- gdb/gdb11/gdb11_size01.smi +3 -0
- gdb/gdb11/gdb11_size02.smi +3 -0
- gdb/gdb11/gdb11_size03.smi +3 -0
- gdb/gdb11/gdb11_size04.smi +3 -0
- gdb/gdb11/gdb11_size05.smi +3 -0
- gdb/gdb11/gdb11_size06.smi +3 -0
- gdb/gdb11/gdb11_size07.smi +3 -0
- gdb/gdb11/gdb11_size08.smi +3 -0
- gdb/gdb11/gdb11_size09.smi +3 -0
- gdb/gdb11/gdb11_size10.smi +3 -0
- gdb/gdb11/gdb11_size11.smi +3 -0
- gdb/gdb13/1.smi +3 -0
- gdb/gdb13/10.smi +3 -0
- gdb/gdb13/11.smi +3 -0
- gdb/gdb13/12.smi +3 -0
- gdb/gdb13/13.smi +3 -0
- gdb/gdb13/2.smi +3 -0
- gdb/gdb13/3.smi +3 -0
- gdb/gdb13/4.smi +3 -0
- gdb/gdb13/5.smi +3 -0
- gdb/gdb13/6.smi +3 -0
- gdb/gdb13/7.smi +3 -0
- gdb/gdb13/8.smi +3 -0
- gdb/gdb13/9.smi +3 -0
- mcule_full/mcule_purchasable_full_240823.smi +2 -2
Kaggle/chembl_22_clean_1576904_sorted_std_final.smi
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emolecules/free/2024-10-01/version.smi
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emolecules/orderbb/2024-10-01/parent.smi
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emolecules/orderbb/2024-10-01/version.smi
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emolecules/ordersc/2024-10-01/parent.smi
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emolecules/ordersc/2024-10-01/version.smi
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gdb/FragranceDB.FL.smi
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version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:3cd87bbdf5c2bd1d8ced0584ee9dce6e9fdad85ba0f3670d299f285fc8912102
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| 3 |
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size 72402
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gdb/gdb13/8.smi
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:dd488b88f46b2c3b3d3df91e36d9ad7f9185693c906a61fc9649eaa4867b9255
|
| 3 |
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size 552648
|
gdb/gdb13/9.smi
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:cbe9cd237462f17ec225d195989ef0be1af35e3d078d2a82993fa072db97db0d
|
| 3 |
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size 4331887
|
mcule_full/mcule_purchasable_full_240823.smi
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f34188e035bfa14c354773207e3af624eecaeafbf95faecde38e7b69864c1d4b
|
| 3 |
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size 2423466745
|