├── .gitignore ├── .travis.yml ├── DBSTEP_banner.png ├── DBSTEP_graphic.png ├── Example1.png ├── Example2.png ├── Example3.png ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── SUPPORT.md ├── dbstep ├── Dbstep.py ├── __init__.py ├── __main__.py ├── calculator.py ├── constants.py ├── examples │ ├── 1Nap.xyz │ ├── 35diMePh.xyz │ ├── 4ClPh.xyz │ ├── 4MeOPh.xyz │ ├── 4MePh.xyz │ ├── Ad.xyz │ ├── Benchmark.csv │ ├── Bn.xyz │ ├── CEt3.xyz │ ├── CH2iPr.xyz │ ├── CH2tBu.xyz │ ├── CHEt2.xyz │ ├── CHPr2.xyz │ ├── CHiPr2.xyz │ ├── DBLOOP │ ├── Et.xyz │ ├── H.xyz │ ├── Me.xyz │ ├── Ph.xyz │ ├── cHex.xyz │ ├── iPr.xyz │ ├── nBu.xyz │ ├── nPr.xyz │ ├── smiles.txt │ └── tBu.xyz ├── graph.py ├── mcgowan.csv ├── parse_data.py ├── requirements.txt ├── sterics.py └── writer.py ├── examples ├── .ipynb_checkpoints │ └── carbene_sterics-checkpoint.ipynb ├── carbene_data.csv ├── carbene_sterics.ipynb ├── carbenes │ ├── L1.xyz │ ├── L10.xyz │ ├── L11.xyz │ ├── L12.xyz │ ├── L13.xyz │ ├── L14.xyz │ ├── L15.xyz │ ├── L16.xyz │ ├── L17.xyz │ ├── L18.xyz │ ├── L19.xyz │ ├── L2.xyz │ ├── L20.xyz │ ├── L21.xyz │ ├── L22.xyz │ ├── L3.xyz │ ├── L4.xyz │ ├── L5.xyz │ ├── L6.xyz │ ├── L7.xyz │ ├── L8.xyz │ └── L9.xyz ├── out.csv └── out2.csv ├── meta.yaml ├── setup.cfg ├── setup.py ├── sterimol.f └── tests ├── cube_files └── CH2CMe3_100.cube ├── test_calculator.py ├── test_dbstep.py └── test_parse_data.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/DBSTEP/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/DBSTEP/HEAD/.travis.yml -------------------------------------------------------------------------------- /DBSTEP_banner.png: -------------------------------------------------------------------------------- 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