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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef RD_UFFBUILDER_H
12 #define RD_UFFBUILDER_H
16 #include <boost/shared_array.hpp>
17 #include <boost/scoped_ptr.hpp>
18 #ifdef RDK_THREADSAFE_SSS
21 #include <boost/noncopyable.hpp>
33 typedef std::vector<const ForceFields::UFF::AtomicParams *>
AtomicParamVect;
53 ROMol &mol,
double vdwThresh = 100.0,
int confId = -1,
54 bool ignoreInterfragInteractions =
true);
77 int confId = -1,
bool ignoreInterfragInteractions =
true);
81 :
private boost::noncopyable {
83 static const std::string &
string() {
return ds_string; }
84 static const ROMol *query();
89 static const std::string ds_string;
90 static boost::scoped_ptr<const ROMol> ds_instance;
91 #ifdef RDK_THREADSAFE_SSS
92 static std::once_flag ds_flag;
101 boost::shared_array<std::uint8_t> &res,
unsigned int pos,
104 boost::shared_array<std::uint8_t> &res,
unsigned int pos);
116 boost::shared_array<std::uint8_t> neighborMatrix,
double vdwThresh = 100.0,
117 bool ignoreInterfragInteractions =
true);
std::vector< const ForceFields::UFF::AtomicParams * > AtomicParamVect
A class to store forcefields and handle minimization.
RDKIT_FORCEFIELDHELPERS_EXPORT ForceFields::ForceField * constructForceField(ROMol &mol, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
Builds and returns a UFF force field for a molecule.
#define RDKIT_FORCEFIELDHELPERS_EXPORT