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.
“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 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
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“A number of molecular descriptors are based on how many times a given SMARTS pattern is uniquely...Unique SMARTS matches against a SMILES string
Pages in category "CDK/Groovy"
The following 8 pages are in this category, out of 8 total.