finger3.cpp File Reference

fingerprint3 based on list of SMARTS patterns More...

#include "mol.h"
#include <fstream>
#include <map>
#include <string>
#include "fingerprint.h"

Namespaces

namespace OpenBabel

Functions

PatternFP thePatternFP ("FP3")

PatternFP FP4PatternFP ("FP4","SMARTS_InteLigand.txt")

Detailed Description

fingerprint3 based on list of SMARTS patterns


Namespaces
namespace	OpenBabel
Functions
PatternFP	thePatternFP ("FP3")
PatternFP	FP4PatternFP ("FP4","SMARTS_InteLigand.txt")