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update python calls in parsing
1 parent cd30a54 commit aeb97f8

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Lines changed: 5 additions & 5 deletions

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src/Parse.jl

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -113,22 +113,22 @@ function getatomdictfromrdkit(mol)
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retrives the number of each type of atom and the number of bonds of an rdkit molecule
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"""
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atmD = Dict{String,Int64}()
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for atm in mol[:GetAtoms]()
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v = elementdict[atm[:GetAtomicNum]()]
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for atm in mol.GetAtoms()
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v = elementdict[atm.GetAtomicNum()]
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if v in keys(atmD)
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atmD[v] += 1
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else
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atmD[v] = 1
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end
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end
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nbonds = length(mol[:GetBonds]())
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nbonds = length(mol.GetBonds())
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return atmD,nbonds
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end
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export getatomdictfromrdkit
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getatomdictsmiles(smiles) = getatomdictfromrdkit(Chem[:AddHs](Chem[:MolFromSmiles](smiles)))
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getatomdictsmiles(smiles) = getatomdictfromrdkit(Chem.AddHs(Chem.MolFromSmiles(smiles)))
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export getatomdictsmiles
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getatomdictinchi(inchi) = getatomdictfromrdkit(Chem[:AddHs](Chem[:MolFromInchi](inchi)))
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getatomdictinchi(inchi) = getatomdictfromrdkit(Chem.AddHs(Chem.MolFromInchi(inchi)))
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export getatomdictinchi
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function getspeciesradius(atomdict::Dict{String,Int64},nbonds::Int64)

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