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// $Id: TemplEnum.h 1508 2010-09-15 04:18:59Z glandrum $
//
// Copyright (C) 2003 Rational Discovery LLC
// All Rights Reserved
//
#ifndef _TEMPLENUM_H_
#define _TEMPLENUM_H_
#include <exception>
#include <vector>
#include <GraphMol/RDKitBase.h>
namespace TemplateEnum {
using namespace RDKit;
class EnumException : public std::exception {
public :
EnumException(const char *msg) : _msg(msg) {};
EnumException(const std::string msg) : _msg(msg) {};
const char *message () const { return _msg.c_str(); };
~EnumException () throw () {};
private :
std::string _msg;
};
void orientSidechain(RWMol *mol,RWMol *sidechain,
int molAttachIdx,int sidechainAttachIdx);
typedef std::vector< RWMOL_SPTR_VECT > VECT_RWMOL_SPTR_VECT;
void markAttachmentPoints(RWMOL_SPTR *mol,char frontMarker='X');
void markAttachmentPoints(RWMol *mol,char frontMarker='X');
void prepareSidechains(RWMOL_SPTR_VECT *sidechains,char frontMarker='Y');
RWMOL_SPTR_VECT enumerateLibrary(RWMol *mol,VECT_RWMOL_SPTR_VECT &sidechains,
bool orientSidechains=true);
RWMOL_SPTR_VECT enumFromFiles(const char *templateName,
std::vector<const char *> &sidechainName);
} // end of TemplateEnum namespace
#endif
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