Datasets:
Hani Park
commited on
Commit
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c955829
1
Parent(s):
6b38da8
Replace invalid SMILES string with valid SMILES
Browse files
README.md
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@@ -1,5 +1,5 @@
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---
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version: 1.
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language: en
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license: mit
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source_datasets: curated
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@@ -112,7 +112,7 @@ as a much improved and generalizable training data source for building data-driv
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This is a mirror of the [official Github repo](https://github.com/mcsorkun/AqSolDB) where the dataset was uploaded in 2019.
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[Updates 2025.08.01
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Replaced invalid SMILES strings that could not be parsed by RDKit with valid SMILES.
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- 'CC1=[C-]C=C[NH+2]([O-])C1' -> 'Cc1ccc[n+]([O-])c1'
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- 'O=C([O-])C1=C[NH+2]([O-])CC=C1' -> 'O=C(O)c1ccc[n+]([O-])c1'
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---
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version: 1.1.0
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language: en
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license: mit
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source_datasets: curated
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This is a mirror of the [official Github repo](https://github.com/mcsorkun/AqSolDB) where the dataset was uploaded in 2019.
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+
[Updates 2025.08.01 - version 1.1.0]
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| 116 |
Replaced invalid SMILES strings that could not be parsed by RDKit with valid SMILES.
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| 117 |
- 'CC1=[C-]C=C[NH+2]([O-])C1' -> 'Cc1ccc[n+]([O-])c1'
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| 118 |
- 'O=C([O-])C1=C[NH+2]([O-])CC=C1' -> 'O=C(O)c1ccc[n+]([O-])c1'
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