The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

ABSTRACT:

Background

The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit, providing data structures to represent chemical concepts along with methods to manipulate such structures and perform computations on them. The library implements a wide variety of cheminformatics algorithms ranging from chemical structure canonicalization to molecular descriptor calculations and pharmacophore perception. It is used in drug discovery, metabolomics, and toxicology. Over the last 10 years, the code base has grown significantly, however, resulting in many complex interdependencies among components and poor performance of many algorithms.

Results

We report improvements to the CDK v2.0 since the v1.2 release series, specifically addressing the increased functional

SUBMITTER: Willighagen EL 

PROVIDER: S-EPMC5461230 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature