The Quest for Universal Descriptors – Not There Yet

A major component of QSAR modeling is the choice of molecular descriptors that are used in a model. The literature is replete with descriptors and there’s lots of software (commercial and open source) to calculate them. There are many issues related to molecules descriptors, (such as many descriptors being correlated and so on) but I […]

Update to the REST Descriptor Services

The current version of the REST interface to the CDK descriptors allowed one to access descriptor values for a SMILES string by simply appending it to an URL, resulting in something like org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor/c1ccccc1COCC This type of URL is pretty handy to construct by hand. However, as Pat Walters pointed out in the comments to […]