Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
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Latest commit 6497329 May 1, 2018

README.md

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

createsmartsdescriptors.py

Given a training set, compute a set of smarts descriptors unique to that set. Can choose between path-based descriptors and circular descriptors.

outputfingerprints.py

Given a SMILES file, outputs a space delimited file of the fingerprint descriptors for each molecule for use with training a model

trainlinearmodel.py

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.

applylinearmodel.py

Given a model and a set of compounds, uses the model to predict the quantity of interest.

visualizesmartsmodel.py

Given a model trained using smarts descriptors and a compound, map the model onto the compound and produce an image.