11#ifndef RD_MMFFBUILDER_H
12#define RD_MMFFBUILDER_H
16#include <boost/shared_array.hpp>
17#include <boost/scoped_ptr.hpp>
18#ifdef RDK_BUILD_THREADSAFE_SSS
21#include <boost/noncopyable.hpp>
32class MMFFMolProperties;
54 ROMol &mol,
double nonBondedThresh = 100.0,
int confId = -1,
55 bool ignoreInterfragInteractions =
true);
78 double nonBondedThresh = 100.0,
int confId = -1,
79 bool ignoreInterfragInteractions =
true);
83 :
private boost::noncopyable {
85 static const std::string &
string() {
return ds_string; }
91 static const std::string ds_string;
92 static boost::scoped_ptr<const ROMol> ds_instance;
93#ifdef RDK_BUILD_THREADSAFE_SSS
94 static std::once_flag ds_flag;
103 boost::shared_array<std::uint8_t> &res,
unsigned int pos,
106 boost::shared_array<std::uint8_t> &res,
unsigned int pos);
128 boost::shared_array<std::uint8_t> neighborMatrix,
129 double nonBondedThresh = 100.0,
bool ignoreInterfragInteractions =
true);
133 boost::shared_array<std::uint8_t> neighborMatrix,
134 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.