Questions tagged [qsar]

Quantitative Structure-Activity Relationship

Chemometric tasks that try to predict various properties from the chemical structure of a substance

1 questions

votes

2 answers

Predicting chemical property (Boiling Point) from a SMILES string

I was trying to develop a model for predicting Boiling Points (BP) given a chemical name. One good and unique (ok, almost) way to encode a name is the SMILES notation string. The details of the notation are a bit complex ( see here) e.g. Name …

asked Apr 13 '13 at 13:16

curious_cat

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