I’ve put out an updated version (1.0.1) of the CDK descriptor calculator that now supports drag ‘n drop of the input file – just drag an appropriate file onto the UI and the input file text field should be automatically populated. In addition, all file dialogs let OS X users specify a file name manually. […]
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 http://rguha.ath.cx/~rguha/cicc/rest/desc/descriptors/ 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 […]