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update avalontools version to incorporate bug fixes #6513

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merged 5 commits into from
Jul 14, 2023

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ptosco
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@ptosco ptosco commented Jul 3, 2023

This PR fixes a crash in Avalon occurring when an atom idx in the bond table is out of bounds.
I also decided to fork Avalon as previously discussed with @greglandrum. This allows to patch it more conveniently and avoid using horrible regular expressions in CMake files.
Finally, I added a couple of unit tests RDKit-side to test the fixes.

…e is out of bounds

- removed 0-padding ahead of parsing bond line as it is unnecessary and potentially harmful
- forked Avalon so it can be patched more conveniently
@ptosco ptosco marked this pull request as draft July 3, 2023 11:31
@ptosco ptosco changed the title Fix crash bug in Avalon when atom indices in the bond table are out of bounds WIP: Fix crash bug in Avalon when atom indices in the bond table are out of bounds Jul 3, 2023
@ptosco ptosco changed the title WIP: Fix crash bug in Avalon when atom indices in the bond table are out of bounds Fix crash bug in Avalon when atom indices in the bond table are out of bounds Jul 3, 2023
@ptosco ptosco marked this pull request as ready for review July 3, 2023 15:33
@greglandrum greglandrum changed the title Fix crash bug in Avalon when atom indices in the bond table are out of bounds update avalontools version to incorporate bug fixes Jul 14, 2023
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Unsurprisingly I agree with using a fork for the avalontools code.
Do you think it would make sense to have the fork live in the RDKit organization?

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ptosco commented Jul 14, 2023

@greglandrum absolutely. I did not want to do that without asking while you were on holiday, but since you are now proposing this I will go ahead and move it under https://github.com/rdkit.

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ptosco commented Jul 14, 2023

@greglandrum Done.

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LGTM

@greglandrum greglandrum merged commit 4e5a989 into rdkit:master Jul 14, 2023
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@greglandrum greglandrum added this to the 2023_03_3 milestone Jul 14, 2023
greglandrum pushed a commit that referenced this pull request Aug 17, 2023
* - fixed a crash in Avalon occurring when an atom idx in the bond table is out of bounds
- removed 0-padding ahead of parsing bond line as it is unnecessary and potentially harmful
- forked Avalon so it can be patched more conveniently

* updated the Avalon pre-relase number and updated the checksum

* updated pre-release number and checksum

* moved the Avalon fork under RDKit organization
updated checksum and release

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Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
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2 participants