Update README.md

README.md

@@ -35,6 +35,21 @@ Note that targets have missing values. Algorithms should be evaluated only on pr
 |  Recommended split |         scaffold         |
 | Recommended metric |           AUROC          |
 
+**Warning:** in newer RDKit vesions, 8 molecules from the original dataset are not read correctly due to disallowed
+hypervalent states of their aluminium atoms (see [release notes](https://github.com/rdkit/rdkit/releases/tag/Release_2024_09_1)).
+This version of the Tox21 dataset contains manual fixes for those molecules, removing additional hydrogens, e.g. `[AlH3] -> [Al]`.
+In OGB scaffold split, used for benchmarking, only the first 1 of those problematic 8 is from the test set. Applied mapping is:
+```
+"NC(=O)NC1N=C(O[AlH3](O)O)NC1=O" -> "NC(=O)NC1N=C(O[Al](O)O)NC1=O"
+"O=CO[AlH3](OC=O)OC=O" -> "O=CO[Al](OC=O)OC=O"
+"CC(=O)O[AlH3](O)O" -> "CC(=O)O[Al](O)O"
+"CC(=O)O[AlH3](O)OC(C)=O" -> "CC(=O)O[Al](O)OC(C)=O"
+"CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC" -> "CCOC(=O)/C=C(/C)O[Al](OC(C)CC)OC(C)CC"
+"CCCCO[AlH3](OCCCC)OCCCC" -> "CCCCO[Al](OCCCC)OCCCC"
+"O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O" -> "O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O"
+"CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O" -> "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O"
+```
+
 ## References
 <a id="1">[1]</a> 
 Tox21 Challenge