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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -113,22 +113,22 @@ function getatomdictfromrdkit(mol)
113113 retrives the number of each type of atom and the number of bonds of an rdkit molecule
114114 """
115115 atmD = Dict {String,Int64} ()
116- for atm in mol[ : GetAtoms] ()
117- v = elementdict[atm[ : GetAtomicNum] ()]
116+ for atm in mol. GetAtoms ()
117+ v = elementdict[atm. GetAtomicNum ()]
118118 if v in keys (atmD)
119119 atmD[v] += 1
120120 else
121121 atmD[v] = 1
122122 end
123123 end
124- nbonds = length (mol[ : GetBonds] ())
124+ nbonds = length (mol. GetBonds ())
125125 return atmD,nbonds
126126end
127127export getatomdictfromrdkit
128128
129- getatomdictsmiles (smiles) = getatomdictfromrdkit (Chem[ : AddHs] (Chem[ : MolFromSmiles] (smiles)))
129+ getatomdictsmiles (smiles) = getatomdictfromrdkit (Chem. AddHs (Chem. MolFromSmiles (smiles)))
130130export getatomdictsmiles
131- getatomdictinchi (inchi) = getatomdictfromrdkit (Chem[ : AddHs] (Chem[ : MolFromInchi] (inchi)))
131+ getatomdictinchi (inchi) = getatomdictfromrdkit (Chem. AddHs (Chem. MolFromInchi (inchi)))
132132export getatomdictinchi
133133
134134function getspeciesradius (atomdict:: Dict{String,Int64} ,nbonds:: Int64 )
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