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// $Id$
//
// 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 *what() const noexcept override { return _msg.c_str(); }
~EnumException() noexcept = default;
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);
} // namespace TemplateEnum
#endif
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