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Bump posebusters from 0.2.12 to 0.3.1 #6

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@dependabot dependabot bot commented on behalf of github Aug 14, 2024

Bumps posebusters from 0.2.12 to 0.3.1.

Release notes

Sourced from posebusters's releases.

v0.3.1

Sanity module:

  • Add InChI chemistry check requiring that a valid molecule can be converted to a standard InChI key and back. This test detects some chemical issues that the RDKit sanitization test does not flag.

Energy ratio module:

  • Improve warning messages.

Config:

  • Add InChI chemistry check to all default configurations.

v0.2.16

SuCOS module:

  • Ensure score within 0 and 1.

v0.2.15

SuCOS module:

  • Ensure score not larger than 1.
  • Handle molecules without features - will only use shape overlap.
  • Add references to RDKit blog and papers for feature map-based similarity metrics.

v0.2.14

API:

  • Fix bug identified by Guy Durant: passing molecule objects into bust failed

SuCOS module:

  • Update documentation and add reference

v0.2.13

Requirements:

  • Add support for Python 3.12 and drop 3.7

Loading:

  • Support loading .mol2 files as ground truth (cannot load more than one conformation)

PoseBuster API:

  • Add type hint for paths passed as strings
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Bumps [posebusters](https://github.com/maabuu/posebusters) from 0.2.12 to 0.3.1.
- [Release notes](https://github.com/maabuu/posebusters/releases)
- [Commits](maabuu/posebusters@v0.2.12...v0.3.1)

---
updated-dependencies:
- dependency-name: posebusters
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Aug 14, 2024
@amorehead amorehead closed this Aug 15, 2024
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dependabot bot commented on behalf of github Aug 15, 2024

OK, I won't notify you again about this release, but will get in touch when a new version is available. If you'd rather skip all updates until the next major or minor version, let me know by commenting @dependabot ignore this major version or @dependabot ignore this minor version. You can also ignore all major, minor, or patch releases for a dependency by adding an ignore condition with the desired update_types to your config file.

If you change your mind, just re-open this PR and I'll resolve any conflicts on it.

@amorehead amorehead deleted the dependabot/pip/posebusters-0.3.1 branch August 15, 2024 00:35
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