asapdiscovery/asapdiscovery
Dec 2024 – Jan 2025
2 Months active
Languages Used
PDBPython
Technical Skills
Computational ChemistryStructural BiologySoftware Development
Jenke Scheen
PROFILE
Jenke Scheen
Jenke Scheen enhanced the asapdiscovery/asapdiscovery repository by delivering a comprehensive update to the ZIKV master structure, focusing on data integrity and reproducibility. Using Python and expertise in PDB structural formats, Jenke replaced the master PDB file, updating atom, ANISOU, and CONECT records to improve the reliability of molecular analyses and modeling workflows. In a subsequent stabilization effort, Jenke reverted adaptive sampling and solvent padding changes to restore previous behavior, addressing issues in the complex phase and maintaining compatibility with existing benchmarks. The work demonstrated depth in computational chemistry, structural biology, and software development, ensuring robust research pipelines and data quality.
Overall Statistics
Feature vs Bugs
50%Features
Repository Contributions
3Total
Bugs
1
Commits
3
Features
1
Lines of code
22,044
Activity Months2
Your Network
1 personShared Repositories
1
Work History
January 2025
1 Commits
Jan 1, 2025January 2025 – asapdiscovery/asapdiscovery: Focused on reliability and stabilization. Reverted adaptive sampling and solvent padding adjustments to restore previous behavior after issues were observed. Implemented targeted revert of padding sizes (commit 33907ecbb6e65fca51c6a474e419cff25a64171d) to fix problems with the complex phase. No new features released this month; the emphasis was on correctness and reproducibility. Outcome: improved stability, reduced regressions, and preserved downstream workflows and benchmarks.
1 Commits
Jan 1, 2025January 2025 – asapdiscovery/asapdiscovery: Focused on reliability and stabilization. Reverted adaptive sampling and solvent padding adjustments to restore previous behavior after issues were observed. Implemented targeted revert of padding sizes (commit 33907ecbb6e65fca51c6a474e419cff25a64171d) to fix problems with the complex phase. No new features released this month; the emphasis was on correctness and reproducibility. Outcome: improved stability, reduced regressions, and preserved downstream workflows and benchmarks.
January 2025
December 2024
2 Commits • 1 Features
Dec 1, 2024Month: 2024-12 — Delivered a high-value data integrity update to the ZIKV master structure in asapdiscovery/asapdiscovery. This update replaces the master PDB with a new file, updating atom and ANISOU records and CONECT entries to improve reliability for analyses, visualizations, and modeling workflows. No critical bugs reported this month; focus was on data quality and reproducibility.
December 2024
2 Commits • 1 Features
Dec 1, 2024Month: 2024-12 — Delivered a high-value data integrity update to the ZIKV master structure in asapdiscovery/asapdiscovery. This update replaces the master PDB with a new file, updating atom and ANISOU records and CONECT entries to improve reliability for analyses, visualizations, and modeling workflows. No critical bugs reported this month; focus was on data quality and reproducibility.
Activity
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Quality Metrics
Correctness93.4%
Maintainability93.4%
Architecture86.6%
Performance86.6%
AI Usage20.0%
Skills & Technologies
Programming Languages
PDBPython
Technical Skills
Computational ChemistrySoftware DevelopmentStructural Biology
Repositories Contributed To
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