13#ifndef RD_MMFFBUILDER_H
14#define RD_MMFFBUILDER_H
18#include <boost/shared_array.hpp>
19#include <boost/scoped_ptr.hpp>
20#ifdef RDK_THREADSAFE_SSS
23#include <boost/noncopyable.hpp>
24#include <boost/tuple/tuple.hpp>
34class MMFFMolProperties;
56 ROMol &mol,
double nonBondedThresh = 100.0,
int confId = -1,
57 bool ignoreInterfragInteractions =
true);
80 double nonBondedThresh = 100.0,
int confId = -1,
81 bool ignoreInterfragInteractions =
true);
85 :
private boost::noncopyable {
87 static const std::string &
string() {
return ds_string; }
93 static const std::string ds_string;
94 static boost::scoped_ptr<const ROMol> ds_instance;
95#ifdef RDK_THREADSAFE_SSS
96 static std::once_flag ds_flag;
105 boost::shared_array<std::uint8_t> &res,
unsigned int pos,
108 boost::shared_array<std::uint8_t> &res,
unsigned int pos);
130 boost::shared_array<std::uint8_t> neighborMatrix,
131 double nonBondedThresh = 100.0,
bool ignoreInterfragInteractions =
true);
135 boost::shared_array<std::uint8_t> neighborMatrix,
136 double nonBondedThresh = 100.0,
bool ignoreInterfragInteractions =
true);
A class to store forcefields and handle minimization.
#define RDKIT_FORCEFIELDHELPERS_EXPORT
RDKIT_FORCEFIELDHELPERS_EXPORT ForceFields::ForceField * constructForceField(ROMol &mol, double nonBondedThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
Builds and returns a MMFF force field for a molecule.