ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).

Sebastian FritschStefan NeumannJonas SchaubChristoph Steinbeck Karina van den Broek

Published in: Journal of cheminformatics (2019)

The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated by an FG analysis of the ChEMBL database compounds. The average performance of less than a millisecond for a single-molecule FG extraction allows for fast processing of even large compound databases.

Keyphrases

single molecule
cell cycle
machine learning
deep learning
loop mediated isothermal amplification
high throughput
atomic force microscopy
real time pcr
label free
living cells
cell proliferation
adverse drug