Science Score: 13.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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○DOI references
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○Academic publication links
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○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (4.4%) to scientific vocabulary
Repository
proab2
Basic Info
- Host: GitHub
- Owner: c00jsw00
- License: apache-2.0
- Language: Python
- Default Branch: main
- Size: 589 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
proab2
conda env create -f environment.yml
Download AbRSA from the official repository (http://aligncdr.labshare.cn/aligncdr/download.html) and extract the archive.
Modify the ABRSAPATH variable in the autogenerate_config-final.py script to point to your AbRSA installation directory.
Obtain antibody-protein complex structures from the chai-1 server and place the prediction files (pred.rank0.cif through pred.rank4.cif) in the execution directory.
Run autogenerateconfig-final.py to generate the configuration file inputconfigcif.txt.
python fix-integrated-gbsa-analyzer-2.py -c inputconfigcif.txt -o results -s 2000000 --stride 100
This procedure will perform molecular dynamics simulation analysis with 2,000,000 steps and sampling every 100 steps, outputting the results to the "results" directory.
Owner
- Name: Phil Wang
- Login: c00jsw00
- Kind: user
- Location: Kaohsioung
- Company: Kaohsioung Medical University
- Repositories: 16
- Profile: https://github.com/c00jsw00
GitHub Events
Total
- Push event: 10
- Create event: 2
Last Year
- Push event: 10
- Create event: 2
Dependencies
- biopython ==1.85
- freesasa ==2.2.1
- numpy ==2.2.4
- pandas ==2.2.3
- python-dateutil ==2.9.0.post0
- pytz ==2025.1
- six ==1.17.0
- tzdata ==2025.1