This is a usage example for chemaxon.descriptors.ECFPFeatureLookup API. This project is intended for the active users of Chemaxon ECFP implementation.
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.
- 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
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>
In the examples below, replace "build/install/ecfpf/bin/ecfpf" with "build/install/ecfpf/bin/ecfpf.bat" if you are using Windows.
build/install/ecfpf/bin/ecfpf -h
build/install/ecfpf/bin/ecfpf < build/install/ecfpf/data/caffeine.smiles > features-caffeine-ecfp4.smarts
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
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.