Update ms2deepscore to 2.3.0

[BiocondaBot]

Update ms2deepscore: 2.2.0 → 2.3.0

Info	Link or Description
Recipe	recipes/ms2deepscore (click to view/edit other files)
Summary	Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
Home	https://github.com/matchms/ms2deepscore
Releases	https://github.com/matchms/ms2deepscore/tags
Recipe Maintainer(s)	@niekdejonge, @hechth
Author	@matchms

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This pull request was automatically generated (see docs).

[coderabbitai]

📝 Walkthrough

Walkthrough

This pull request involves an update to the meta.yaml file for the ms2deepscore package. The primary changes include an increment in the version number from 2.2.0 to 2.3.0, signifying a new release of the package. Alongside the version update, the SHA256 checksum has been modified from c4f6458b88cf8ea95e4ec4b7b7872d0f4dc9c9f7e8c5538c8ff2e59c78b8bb15 to fd62d373aa53944583bd7b0df324015198ea598a2def9cba9f13afd0acd09b18. This checksum update is essential for ensuring the integrity of the newly released package version. The remainder of the meta.yaml file, which includes package metadata, source URL, build instructions, requirements, test imports, and additional information, has not been altered.

Possibly related PRs

• Update ms2deepscore to 2.2.0 #51452: This PR updates the ms2deepscore package from version 2.1.0 to 2.2.0, which is directly related to the main PR that updates the version from 2.2.0 to 2.3.0. Both PRs involve changes to the same package and its meta.yaml file.

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📜 Recent review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 41ea7bb and bf5e9b7.

📒 Files selected for processing (1)

• recipes/ms2deepscore/meta.yaml (1 hunks)

🔇 Additional comments (3)

recipes/ms2deepscore/meta.yaml (3)

Line range hint 15-19: Build configuration looks good

The build configuration is appropriate for this version bump:

• Build number correctly reset to 0
• noarch: python setting maintained
• run_exports pinning strategy is correct

🧰 Tools

🪛 yamllint

[error] 1-1: syntax error: found character '%' that cannot start any token

(syntax)

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Line range hint 21-35: Verify dependency requirements for new version

Let's verify if the dependency requirements are still accurate for version 2.3.0.

✅ Verification successful

Let me analyze the setup.py dependencies from the output and compare them with the meta.yaml. The setup.py shows the following dependencies:

• matchms>=0.18.0
• numba
• numpy>=1.20.3
• pandas
• scikit-learn
• tensorboard
• torch
• torchvision
• tqdm
• matplotlib==3.7.2

Dependencies in meta.yaml are aligned with setup.py requirements

The dependencies listed in meta.yaml match the core requirements from setup.py:

• Python version requirement (>=3.9) is maintained
• All key dependencies are present with correct version constraints:
  • matchms >=0.18.0
  • matplotlib-base ==3.7.2 (pinned version matches)
  • pytorch (torch in setup.py)
  • torchvision
  • numpy >=1.20.3
  • numba, pandas, scikit-learn (unpinned in both)

The only difference is that setup.py includes 'tqdm' which is not critical for runtime.

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Description: Check for dependency changes in release notes and setup.py

# Check release notes for dependency changes
echo "Checking release notes for version 2.3.0..."
curl -sL "https://raw.githubusercontent.com/matchms/ms2deepscore/2.3.0/CHANGELOG.md" | grep -A 10 "2.3.0"

# Check setup.py for install_requires
echo -e "\nChecking setup.py for dependency definitions..."
curl -sL "https://raw.githubusercontent.com/matchms/ms2deepscore/2.3.0/setup.py" | grep -A 20 "install_requires"

Length of output: 2667

🧰 Tools

🪛 yamllint

[error] 1-1: syntax error: found character '%' that cannot start any token

(syntax)

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2-3: Verify package integrity

The version has been correctly updated to 2.3.0. Let's verify the SHA256 checksum matches the source tarball.

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