Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
Given a training set, compute a set of smarts descriptors unique to that set. Can choose between path-based descriptors and circular descriptors.
Given a SMILES file, outputs a space delimited file of the fingerprint descriptors for each molecule for use with training a model
Given a fingerprint file train a linear model to predict a numerical quantity of interest. This quantity is assumed to be the second column of the file. Outputs model along with cross-validation statistics.
Given a model and a set of compounds, uses the model to predict the quantity of interest.
Given a model trained using smarts descriptors and a compound, map the model onto the compound and produce an image.