Preview

Becksteinlab-mdpow-molconfgen-c882b03
- .codecov.yml
  
  301 Bytes
- .gitattributes
  
  78 Bytes
- .github
  - ISSUE_TEMPLATE
    - bug_report.md
      
      919 Bytes
    - feature_request.md
      
      657 Bytes
  - PULL_REQUEST_TEMPLATE.md
    
    330 Bytes
  - workflows
    - gh-ci.yaml
      
      4.6 kB
- .gitignore
  
  1.3 kB
- .pre-commit-config.yaml
  
  555 Bytes
- .pylintrc
  
  18.3 kB
- AUTHORS.md
  
  677 Bytes
- CHANGELOG.md
  
  1.0 kB
- CODE_OF_CONDUCT.md
  
  7.1 kB
- CONTRIBUTING.md
  
  1.6 kB
- LICENSE
  
  18.1 kB
- MANIFEST.in
  
  178 Bytes
- README.md
  
  5.5 kB
- devtools
  - conda-envs
    - test_env.yaml
      
      313 Bytes
- docs
  - Makefile
    
    618 Bytes
  - README.md
    
    1.2 kB
  - make.bat
    
    784 Bytes
  - requirements.yaml
    
    164 Bytes
  - source
    - _static
      - README.md
        
        507 Bytes
    - _templates
      - README.md
        
        470 Bytes
    - api.rst
      
      109 Bytes
    - conf.py
      
      5.5 kB
    - getting_started.rst
      
      94 Bytes
    - index.rst
      
      504 Bytes
- molconfgen
  - __init__.py
    
    414 Bytes
  - _version.py
    
    24.6 kB
  - chem.py
    
    4.5 kB
  - data
    - README.md
      
      1.0 kB
    - __init__.py
      
      0 Bytes
    - files.py
      
      283 Bytes
    - mda.txt
      
      5.9 kB
  - sampler.py
    
    2.8 kB
  - tests
    - __init__.py
      
      0 Bytes
    - conftest.py
      
      552 Bytes
    - test_molconfgen.py
      
      551 Bytes
    - utils.py
      
      2.2 kB
- notebooks
  - COW
    - README.md
      
      187 Bytes
    - V36-methylacetate
      - V36-methylacetate.itp
        
        4.4 kB
      - V36-methylacetate.mol2
        
        1.1 kB
      - V36-methylacetate.pdb
        
        741 Bytes
      - V36-methylacetate.smi
        
        15 Bytes
    - V39-butylacetate
      - V39-butylacetate.itp
        
        9.3 kB
      - V39-butylacetate.mol2
        
        1.8 kB
      - V39-butylacetate.pdb
        
        1.3 kB
      - V39-butylacetate.smi
        
        18 Bytes
    - V46-2-methyl-1-nitrobenzene
      - V46-2-methyl-1-nitrobenzene.itp
        
        8.8 kB
      - V46-2-methyl-1-nitrobenzene.mol2
        
        1.6 kB
      - V46-2-methyl-1-nitrobenzene.pdb
        
        1.1 kB
      - V46-2-methyl-1-nitrobenzene.smi
        
        30 Bytes
  - conformer_generator-prototype.ipynb
    
    83.7 kB
  - conformer_generator.ipynb
    
    59.6 kB
- pyproject.toml
  
  1.1 kB
- readthedocs.yaml
  
  195 Bytes
- setup.cfg
  
  933 Bytes
- setup.py
  
  2.6 kB
- versioneer.py
  
  86.7 kB

Becksteinlab/mdpow-molconfgen-0.1.1.zip