asapdiscovery/asapdiscovery
Dec 2024 – Jan 2025
2 Months active
Languages Used
PDBPython
Technical Skills
Computational ChemistryStructural BiologySoftware Development
Jenke Scheen
PROFILE
Jenke Scheen
Worked on the asapdiscovery/asapdiscovery repository to enhance molecular data reliability and workflow stability in computational chemistry and structural biology contexts. Delivered a comprehensive update to the ZIKV master structure by replacing the PDB file, updating atom and ANISOU records, and revising CONECT entries to improve accuracy for downstream analyses and modeling. Utilized Python and PDB format expertise to ensure precise data curation and reproducibility. Subsequently addressed stability issues by reverting adaptive sampling and solvent padding changes, restoring previous behavior to maintain compatibility with established benchmarks. The work demonstrated careful attention to data integrity, version control, and robust software development practices.
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
2 peopleShared Repositories
2
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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