com.chemaxon.descriptors.fingerprints.maccs.cli

Class DescriptorPreChecker

java.lang.Object

com.chemaxon.descriptors.fingerprints.maccs.cli.DescriptorPreChecker

public class DescriptorPreChecker
extends Object

This class provides standardized molecules for MACCS fingerprint generation. The program requires the directory names of the different sets as arguments. The direcory name is DIR in the followings: The set are assumed to contain a single lead as ALL.orig/DIR/DIR_orig.mol2, other ligands are in ALL.orig/DIR/DIR_ligands.sdf and decoys in ALL.orig/DIR/DIR_decoys.sdf. The output files are stored with the same structure, in the "ALL" directory, the original mol2 file is converted into sdf. If no argument is given, the input molecules are read from the standard input.

Constructor Summary

Constructors

Constructor and Description
DescriptorPreChecker()

Method Summary

Modifier and Type	Method and Description
static void	main(String[] args) The names of the sets are given as arguments

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

DescriptorPreChecker

public DescriptorPreChecker()

Method Detail

main

public static void main(String[] args)
                 throws MolFormatException,
                        IOException

The names of the sets are given as arguments

Parameters:

args - arg[0] is the input name

Throws:

IOException - Exception from MolImporter

MolFormatException - Exception from MolImporter