@@ -16,26 +16,26 @@ const chebyshev = PythonCall.pynew()
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const solvation = PythonCall. pynew ()
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const fragment = PythonCall. pynew ()
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const pydot = PythonCall. pynew ()
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- function __init__ ()
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-
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- packages = keys (CondaPkg. current_packages ())
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- if ! (" rmg" in packages) && ! (" rmgmolecule" in packages)
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- @info " missing rmg and rmgmolecule installing rmgmolecule..."
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- if ! (v " 3.7" <= PythonCall. C. python_version () && PythonCall. C. python_version () <= v " 3.9" )
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- @info " python version was not in 3.7-3.9 changing python version"
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- CondaPkg. add (" python" ; version= " 3.9" )
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- end
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- CondaPkg. add (" rmgmolecule" ; version= " >=0.3.0" , channel= " mjohnson541" )
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- CondaPkg. add (" matplotlib" , channel= " conda-forge" )
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- CondaPkg. add (" rdkit" , channel= " conda-forge" )
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- CondaPkg. add (" pydot" , channel= " conda-forge" )
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+ packages = keys (CondaPkg. current_packages ())
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- Pkgc = Base. require (Base. PkgId (Base. UUID (" 44cfe95a-1eb2-52ea-b672-e2afdf69b78f" ), " Pkg" ))
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- Pkgc. build (" PythonCall" )
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+ if ! (" rmg" in packages) && ! (" rmgmolecule" in packages)
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+ @info " missing rmg and rmgmolecule installing rmgmolecule..."
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+ if ! (v " 3.7" <= PythonCall. C. python_version () && PythonCall. C. python_version () <= v " 3.9" )
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+ @info " python version was not in 3.7-3.9 changing python version"
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+ CondaPkg. add (" python" ; version= " 3.9" )
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end
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- @error " packages:"
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- @error keys (CondaPkg. current_packages ())
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+ CondaPkg. add (" rmgmolecule" ; version= " >=0.3.0" , channel= " mjohnson541" )
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+ CondaPkg. add (" matplotlib" , channel= " conda-forge" )
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+ CondaPkg. add (" rdkit" , channel= " conda-forge" )
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+ CondaPkg. add (" pydot" , channel= " conda-forge" )
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+
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+ Pkgc = Base. require (Base. PkgId (Base. UUID (" 44cfe95a-1eb2-52ea-b672-e2afdf69b78f" ), " Pkg" ))
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+ Pkgc. build (" PythonCall" )
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+ end
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+
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+
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+ function __init__ ()
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PythonCall. pycopy! (Chem, pyimport (" rdkit.Chem" ))
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PythonCall. pycopy! (Desc, pyimport (" rdkit.Chem.Descriptors" ))
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try
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