12 #ifndef _RD_MMFFBUILDER_H_ 13 #define _RD_MMFFBUILDER_H_ 17 #include <boost/shared_array.hpp> 18 #include <boost/tuple/tuple.hpp> 19 #include <boost/cstdint.hpp> 28 class MMFFMolProperties;
50 ROMol &mol,
double nonBondedThresh = 100.0,
int confId = -1,
51 bool ignoreInterfragInteractions =
true);
75 ROMol &mol, MMFFMolProperties *mmffMolProperties,
76 double nonBondedThresh = 100.0,
int confId = -1,
77 bool ignoreInterfragInteractions =
true);
82 void setTwoBitCell(boost::shared_array<boost::uint8_t> &res,
unsigned int pos,
83 boost::uint8_t value);
84 boost::uint8_t
getTwoBitCell(boost::shared_array<boost::uint8_t> &res,
97 std::string torsionBondSmarts =
"[!$(*#*)&!D1]~[!$(*#*)&!D1]");
100 boost::shared_array<boost::uint8_t> neighborMatrix,
101 double nonBondedThresh = 100.0,
102 bool ignoreInterfragInteractions =
true);
105 boost::shared_array<boost::uint8_t> neighborMatrix,
106 double nonBondedThresh = 100.0,
107 bool ignoreInterfragInteractions =
true);
ROMol is a molecule class that is intended to have a fixed topology.
Includes a bunch of functionality for handling Atom and Bond queries.
ForceFields::ForceField * constructForceField(ROMol &mol, MMFFMolProperties *mmffMolProperties, double nonBondedThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
Builds and returns a MMFF force field for a molecule.
A class to store forcefields and handle minimization.