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MolFilter.h
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MolFilter.h
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/*
Pharmer: Efficient and Exact 3D Pharmacophore Search
Copyright (C) 2011 David Ryan Koes and the University of Pittsburgh
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
/*
* MolFilter.h
*
* Created on: Jan 28, 2011
* Author: dkoes
*/
#ifndef MOLFILTER_H_
#define MOLFILTER_H_
#include <openbabel/mol.h>
using namespace std;
//base class for specifying to creator to skip certain mols
class MolFilter {
public:
virtual bool skip(OpenBabel::OBMol& mol) = 0;
};
class WeightRangeFilter: public MolFilter
{
double min;
double max;
public:
WeightRangeFilter():min(0),max(HUGE_VAL) {}
WeightRangeFilter(double min_, double max_): min(min_), max(max_)
{
}
bool badWeight(double weight)
{
if(weight < min)
return true;
if(weight >= max)
return true;
return false;
}
//include min, not max
bool skip(OpenBabel::OBMol& mol)
{
return badWeight(mol.GetMolWt());
}
};
#endif /* MOLFILTER_H_ */