Reads a molecule file and outputs multiple different, but equivalent,
SMILES strings for each.
Expect to also have a matching "target" file for use in
machine-learning. That is, each line in the target file has some
annotation which indicates some property about the respective molecule in
the molecule file. Thus, in addition to generating more SMILES, generate
a new target file of the expanded length with respective target
values.
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nVariants) |
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generateVariantsByFilename(self,
molIFilename,
targetIFilename,
molOFilename,
targetOFilename)
Just open file inputs and outputs and delegate to
generateVariants. |
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| generateVariants(self,
moleculeOEIS,
targetIFile,
moleculeOEOS,
targetOFile) |
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| generateMolVariants(self,
mol,
molOEOS,
numVar=None) |
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shuffleList(self,
aList)
Randomly reorders the elements of the list |
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