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> 46 double nonBondedThresh = 100.0,
int confId = -1,
bool ignoreInterfragInteractions =
true);
67 double nonBondedThresh = 100.0,
int confId = -1,
bool ignoreInterfragInteractions =
true);
78 unsigned int pos, boost::uint8_t value);
80 (boost::shared_array<boost::uint8_t> &res,
unsigned int pos);
92 std::string torsionBondSmarts =
"[!$(*#*)&!D1]~[!$(*#*)&!D1]");
95 double nonBondedThresh = 100.0,
bool ignoreInterfragInteractions =
true);
98 double nonBondedThresh = 100.0,
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.