The Chemistry Development Kit (CDK) is an Open Source cheminformatics toolkit written in Java. As such, it can be directly used in wrapping programming languages like Groovy.
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“A SMILES string is a way to represent a 2D molecular graph as a 1D string. In most cases there...Convert a SMILES string to canonical SMILES
“Use the toolkit's preferred comparison method to compare two different molecules for similarity...Report the similarity between two structures
“The input file is SD file from the benzodiazepine data set, available directly from . Every...Working with SD tag data
“The goals of this task are to show how to read molecules from a SMILES file and how to get the...Ring counts in a SMILES file
Pages in category "CDK/Groovy"
The following 8 pages are in this category, out of 8 total.