Skip to content

Addition of an internal meeko - #10

Closed
ale94mleon wants to merge 10 commits into
mainfrom
add/internal-meeko-light
Closed

Addition of an internal meeko#10
ale94mleon wants to merge 10 commits into
mainfrom
add/internal-meeko-light

Conversation

@ale94mleon

@ale94mleon ale94mleon commented Jun 19, 2025 •
edited
Loading

Copy link
Copy Markdown
Owner

Description

  • Use of the Meeko library by utilizing only the essential functionalities required for interconversions between RDKit molecules and PDBQT format.
  • Incorporated relevant portions of Meeko’s code directly into the project to achieve this, resulting in a more lightweight and focused implementation.
  • Updated Python version compatibility: previously restricted to versions from 3.9 up to 3.12, the project now supports Python from 3.8 up to 3.13.
  • Due to the inclusion of Meeko’s code, the project’s license needs to be updated from Apache-2.0 to LGPL-2.1 to comply with licensing requirements.

This solves #8 and #9.

@codacy-production

codacy-production Bot commented Jun 19, 2025 •
edited
Loading

Copy link
Copy Markdown

Coverage summary from Codacy

See diff coverage on Codacy

Coverage variation Diff coverage
✅ -28.01% ✅ 43.72%
Coverage variation details
Coverable lines Covered lines Coverage
Common ancestor commit (ded3acd) 1263 1050 83.14%
Head commit (c150a96) 4357 (+3094) 2402 (+1352) 55.13% (-28.01%)

Coverage variation is the difference between the coverage for the head and common ancestor commits of the pull request branch: <coverage of head commit> - <coverage of common ancestor commit>

Diff coverage details
Coverable lines Covered lines Diff coverage
Pull request (#10) 3095 1353 43.72%

Diff coverage is the percentage of lines that are covered by tests out of the coverable lines that the pull request added or modified: <covered lines added or modified>/<coverable lines added or modified> * 100%

See your quality gate settings    Change summary preferences

@ale94mleon ale94mleon mentioned this pull request Jul 29, 2025
Merged
@ale94mleon ale94mleon mentioned this pull request Sep 26, 2025
Merged
@ale94mleon

ale94mleon commented Sep 27, 2025

Copy link
Copy Markdown
Owner Author

Solved with #18

@ale94mleon ale94mleon closed this Sep 27, 2025
@ale94mleon ale94mleon added this to the v4.0.0 milestone Sep 27, 2025
@ale94mleon
ale94mleon deleted the add/internal-meeko-light branch September 27, 2025 10:26
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

v4.0.0

Development

Successfully merging this pull request may close these issues.

1 participant

@ale94mleon