science/cdk 2.7.1 DragonFly

Chemistry Development Kit

System: DragonFly
Repository: DPorts
Maintainer: [email protected] (as in FreeBSD)
License: LGPL21
Categories: java, science
Package size: 24556.9 KiB, 26585.6 KiB installed

Description

The CDK is an open-source Java software for cheminformatics and bioinformatics.

Key Features: * Molecule and reaction valence bond representation. * Read and write file formats: SMILES, SDF, InChI, Mol2, CML, and others. * Efficient molecule processing algorithms: Ring Finding, Kekulisation, Aromaticity. * Coordinate generation and rendering. * Canonical identifiers for fast exact searching. * Substructure and SMARTS pattern searching. * ECFP, Daylight, MACCS, and other fingerprint methods for similarity searching. * QSAR descriptor calculations

In the other systems

System

Port

Version

DragonFly

science/cdk

2.7.1

FreeBSD

science/cdk

2.13

HardenedBSD

science/cdk

2.7.1_3

GhostBSD

science/cdk

2.7.1_3

Install

Binary package:

pkg install cdk-chemistry

From DPorts:

cd /usr/dports/science/cdk && make install clean

Dependencies

Run dependencies 1

java/openjdk17

No port depends on this one.