Dear Yojana,
Thank you for reporting this issue.
We checked the data and the reason for this inconsistency was an RDKit bug. The COCONUT data (2024 release) was originally processed using RDKit version 2023.09.4. In that version, a bracketed heavy atom with an unusual valence state in a SMILES string caused a bug where the explicit hydrogen/valence flag was dropped when passed to the InChI generator. This resulted in truncated chemical formulas and incomplete InChIKeys.
This issue has been resolved in RDKit version 2024.09.2 (pull request: rdkit/rdkit#7906).
We plan to retrospectively process the old data using this latest version in the coming weeks. I will update you once the data has been regenerated.
Thank you again for pointing this out. I hope this clarifies the inconsistency.
Dear Yojana,
Thank you for reporting this issue.
We checked the data and the reason for this inconsistency was an RDKit bug. The COCONUT data (2024 release) was originally processed using RDKit version 2023.09.4. In that version, a bracketed heavy atom with an unusual valence state in a SMILES string caused a bug where the explicit hydrogen/valence flag was dropped when passed to the InChI generator. This resulted in truncated chemical formulas and incomplete InChIKeys.
This issue has been resolved in RDKit version 2024.09.2 (pull request: rdkit/rdkit#7906).
We plan to retrospectively process the old data using this latest version in the coming weeks. I will update you once the data has been regenerated.
Thank you again for pointing this out. I hope this clarifies the inconsistency.