ECFP feature lookup demo

This is a usage example for chemaxon.descriptors.ECFPFeatureLookup API. This project is intended for the active users of Chemaxon ECFP implementation.

Getting started

The code in this example depends on Chemaxon proprietary jchem.jar available in JChem Engines platform independent (.zip) distribution. This distribution can be downloaded manually or retrieved from the Chemaxon Public Repository with proper credentials. This Gradle project uses the second approach.

Prerequisites

• Chemaxon licenses for the used functionalities are available and installed. For details, see https://docs.chemaxon.com/display/docs/license-installation.md
• Access to the Chemaxon Public Repository. For details, see https://docs.chemaxon.com/display/docs/public-repository.md

Building the project

Call

./gradlew installDist -PcxnHubUser=<YOUR_PASS_EMAIL> -PcxnHubPassword=<YOUR_HUB_API_KEY>

or, if you are using Windows,

./gradlew.bat installDist -PcxnHubUser=<YOUR_PASS_EMAIL> -PcxnHubPassword=<YOUR_HUB_API_KEY>

Execution

In the examples below, replace "build/install/ecfpf/bin/ecfpf" with "build/install/ecfpf/bin/ecfpf.bat" if you are using Windows.

Command line help

build/install/ecfpf/bin/ecfpf -h

Generate SMARTS illustration of ECFP features

build/install/ecfpf/bin/ecfpf < build/install/ecfpf/data/caffeine.smiles > features-caffeine-ecfp4.smarts

Custom ECFP config XML

Use command line option -c <CONFIGFILE>.

build/install/ecfpf/bin/ecfpf -c build/install/ecfpf/data/ecfp-6.xml -idname < build/install/ecfpf/data/caffeine.smiles > features-caffeine-ecfp6.smarts

Licensing

This project is distributed under the Apache License 2.0. Some dependencies of this project are Chemaxon proprietary products which are not covered by this license. Please note that redistribution of Chemaxon proprietary products is not allowed.