├── .gitignore ├── LICENSE.txt ├── README.md ├── SUPPORT.md ├── Sterimol_Benchmark.csv ├── benchmark.py ├── examples ├── 1Nap.gjf ├── 1Nap.inp ├── 1Nap.out ├── 35diMePh.gjf ├── 35diMePh.inp ├── 35diMePh.out ├── 4ClPh.gjf ├── 4ClPh.inp ├── 4ClPh.out ├── 4MeOPh.gjf ├── 4MeOPh.inp ├── 4MeOPh.out ├── 4MePh.gjf ├── 4MePh.inp ├── 4MePh.out ├── Ad.gjf ├── Ad.inp ├── Ad.out ├── Bn.gjf ├── Bn.inp ├── Bn.out ├── CEt3.gjf ├── CEt3.inp ├── CEt3.out ├── CH2iPr.gjf ├── CH2iPr.inp ├── CH2iPr.out ├── CH2tBu.gjf ├── CH2tBu.inp ├── CH2tBu.out ├── CHEt2.gjf ├── CHEt2.inp ├── CHEt2.out ├── CHPh2.gjf ├── CHPh2.inp ├── CHPh2.out ├── CHPr2.gjf ├── CHPr2.inp ├── CHPr2.out ├── CHiPr2.gjf ├── CHiPr2.inp ├── CHiPr2.out ├── Et.gjf ├── Et.inp ├── Et.out ├── H.com ├── H.inp ├── H.out ├── Me.gjf ├── Me.inp ├── Me.out ├── Original_Sterimol_Parameters ├── Ph.gjf ├── Ph.inp ├── Ph.out ├── RhCpMe5Cl2PMe3.com ├── RhCpMe5Cl2PMe3.log ├── Rh_AsymmetricDimer.log ├── STERIMOL_runosx ├── cHex.gjf ├── cHex.inp ├── cHex.out ├── iPr.gjf ├── iPr.inp ├── iPr.out ├── nBu.gjf ├── nBu.inp ├── nBu.out ├── nPr.gjf ├── nPr.inp ├── nPr.out ├── sterimol.f ├── tBu.gjf ├── tBu.inp └── tBu.out ├── requirements.txt ├── sterimol.jpg └── sterimol ├── __init__.py ├── __main__.py ├── sterimol.py └── sterimoltools.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/LICENSE.txt -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/README.md -------------------------------------------------------------------------------- /SUPPORT.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/SUPPORT.md -------------------------------------------------------------------------------- /Sterimol_Benchmark.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/Sterimol_Benchmark.csv -------------------------------------------------------------------------------- /benchmark.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/benchmark.py -------------------------------------------------------------------------------- /examples/1Nap.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/1Nap.gjf -------------------------------------------------------------------------------- /examples/1Nap.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/1Nap.inp -------------------------------------------------------------------------------- /examples/1Nap.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/1Nap.out -------------------------------------------------------------------------------- /examples/35diMePh.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/35diMePh.gjf -------------------------------------------------------------------------------- /examples/35diMePh.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/35diMePh.inp -------------------------------------------------------------------------------- /examples/35diMePh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/35diMePh.out -------------------------------------------------------------------------------- /examples/4ClPh.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4ClPh.gjf -------------------------------------------------------------------------------- /examples/4ClPh.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4ClPh.inp -------------------------------------------------------------------------------- /examples/4ClPh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4ClPh.out -------------------------------------------------------------------------------- /examples/4MeOPh.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4MeOPh.gjf -------------------------------------------------------------------------------- /examples/4MeOPh.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4MeOPh.inp -------------------------------------------------------------------------------- /examples/4MeOPh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4MeOPh.out -------------------------------------------------------------------------------- /examples/4MePh.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4MePh.gjf -------------------------------------------------------------------------------- /examples/4MePh.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4MePh.inp -------------------------------------------------------------------------------- /examples/4MePh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/4MePh.out -------------------------------------------------------------------------------- /examples/Ad.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Ad.gjf -------------------------------------------------------------------------------- /examples/Ad.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Ad.inp -------------------------------------------------------------------------------- /examples/Ad.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Ad.out -------------------------------------------------------------------------------- /examples/Bn.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Bn.gjf -------------------------------------------------------------------------------- /examples/Bn.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Bn.inp -------------------------------------------------------------------------------- /examples/Bn.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Bn.out -------------------------------------------------------------------------------- /examples/CEt3.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CEt3.gjf -------------------------------------------------------------------------------- /examples/CEt3.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CEt3.inp -------------------------------------------------------------------------------- /examples/CEt3.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CEt3.out -------------------------------------------------------------------------------- /examples/CH2iPr.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CH2iPr.gjf -------------------------------------------------------------------------------- /examples/CH2iPr.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CH2iPr.inp -------------------------------------------------------------------------------- /examples/CH2iPr.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CH2iPr.out -------------------------------------------------------------------------------- /examples/CH2tBu.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CH2tBu.gjf -------------------------------------------------------------------------------- /examples/CH2tBu.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CH2tBu.inp -------------------------------------------------------------------------------- /examples/CH2tBu.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CH2tBu.out -------------------------------------------------------------------------------- /examples/CHEt2.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHEt2.gjf -------------------------------------------------------------------------------- /examples/CHEt2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHEt2.inp -------------------------------------------------------------------------------- /examples/CHEt2.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHEt2.out -------------------------------------------------------------------------------- /examples/CHPh2.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHPh2.gjf -------------------------------------------------------------------------------- /examples/CHPh2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHPh2.inp -------------------------------------------------------------------------------- /examples/CHPh2.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHPh2.out -------------------------------------------------------------------------------- /examples/CHPr2.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHPr2.gjf -------------------------------------------------------------------------------- /examples/CHPr2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHPr2.inp -------------------------------------------------------------------------------- /examples/CHPr2.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHPr2.out -------------------------------------------------------------------------------- /examples/CHiPr2.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHiPr2.gjf -------------------------------------------------------------------------------- /examples/CHiPr2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHiPr2.inp -------------------------------------------------------------------------------- /examples/CHiPr2.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/CHiPr2.out -------------------------------------------------------------------------------- /examples/Et.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Et.gjf -------------------------------------------------------------------------------- /examples/Et.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Et.inp -------------------------------------------------------------------------------- /examples/Et.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Et.out -------------------------------------------------------------------------------- /examples/H.com: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/H.com -------------------------------------------------------------------------------- /examples/H.inp: -------------------------------------------------------------------------------- 1 | 2 | 1 3 | HH 4 | 0 5 | 6 | -------------------------------------------------------------------------------- /examples/H.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/H.out -------------------------------------------------------------------------------- /examples/Me.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Me.gjf -------------------------------------------------------------------------------- /examples/Me.inp: -------------------------------------------------------------------------------- 1 | 2 | 1 3 | HC(H,H,H) 4 | 0 5 | 6 | -------------------------------------------------------------------------------- /examples/Me.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Me.out -------------------------------------------------------------------------------- /examples/Original_Sterimol_Parameters: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Original_Sterimol_Parameters -------------------------------------------------------------------------------- /examples/Ph.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Ph.gjf -------------------------------------------------------------------------------- /examples/Ph.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Ph.inp -------------------------------------------------------------------------------- /examples/Ph.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Ph.out -------------------------------------------------------------------------------- /examples/RhCpMe5Cl2PMe3.com: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/RhCpMe5Cl2PMe3.com -------------------------------------------------------------------------------- /examples/RhCpMe5Cl2PMe3.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/RhCpMe5Cl2PMe3.log -------------------------------------------------------------------------------- /examples/Rh_AsymmetricDimer.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/Rh_AsymmetricDimer.log -------------------------------------------------------------------------------- /examples/STERIMOL_runosx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/STERIMOL_runosx -------------------------------------------------------------------------------- /examples/cHex.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/cHex.gjf -------------------------------------------------------------------------------- /examples/cHex.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/cHex.inp -------------------------------------------------------------------------------- /examples/cHex.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/cHex.out -------------------------------------------------------------------------------- /examples/iPr.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/iPr.gjf -------------------------------------------------------------------------------- /examples/iPr.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/iPr.inp -------------------------------------------------------------------------------- /examples/iPr.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/iPr.out -------------------------------------------------------------------------------- /examples/nBu.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/nBu.gjf -------------------------------------------------------------------------------- /examples/nBu.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/nBu.inp -------------------------------------------------------------------------------- /examples/nBu.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/nBu.out -------------------------------------------------------------------------------- /examples/nPr.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/nPr.gjf -------------------------------------------------------------------------------- /examples/nPr.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/nPr.inp -------------------------------------------------------------------------------- /examples/nPr.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/nPr.out -------------------------------------------------------------------------------- /examples/sterimol.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/sterimol.f -------------------------------------------------------------------------------- /examples/tBu.gjf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/tBu.gjf -------------------------------------------------------------------------------- /examples/tBu.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/tBu.inp -------------------------------------------------------------------------------- /examples/tBu.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/examples/tBu.out -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/requirements.txt -------------------------------------------------------------------------------- /sterimol.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/sterimol.jpg -------------------------------------------------------------------------------- /sterimol/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /sterimol/__main__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/sterimol/__main__.py -------------------------------------------------------------------------------- /sterimol/sterimol.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/sterimol/sterimol.py -------------------------------------------------------------------------------- /sterimol/sterimoltools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Sterimol/HEAD/sterimol/sterimoltools.py --------------------------------------------------------------------------------