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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef RD_MMFFCONVENIENCE_H
12 #define RD_MMFFCONVENIENCE_H
46 ROMol &mol,
int maxIters = 1000, std::string mmffVariant =
"MMFF94",
47 double nonBondedThresh = 10.0,
int confId = -1,
48 bool ignoreInterfragInteractions =
true) {
49 std::pair<int, double> res = std::make_pair(-1, -1);
51 if (mmffMolProperties.
isValid()) {
53 mol, nonBondedThresh, confId, ignoreInterfragInteractions);
83 std::vector<std::pair<int, double>> &res,
84 int numThreads = 1,
int maxIters = 1000,
85 std::string mmffVariant =
"MMFF94",
86 double nonBondedThresh = 10.0,
87 bool ignoreInterfragInteractions =
true) {
89 if (mmffMolProperties.
isValid()) {
91 mol, &mmffMolProperties, nonBondedThresh, -1, ignoreInterfragInteractions);
96 res[i] = std::make_pair(
static_cast<int>(-1),
static_cast<double>(-1));
std::pair< int, double > MMFFOptimizeMolecule(ROMol &mol, int maxIters=1000, std::string mmffVariant="MMFF94", double nonBondedThresh=10.0, int confId=-1, bool ignoreInterfragInteractions=true)
Convenience function for optimizing a molecule using MMFF.
unsigned int getNumConformers() const
A class to store forcefields and handle minimization.
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.
std::pair< int, double > OptimizeMolecule(ForceFields::ForceField &ff, int maxIters=1000)
Convenience function for optimizing a molecule using a pre-generated force-field.
void MMFFOptimizeMoleculeConfs(ROMol &mol, std::vector< std::pair< int, double >> &res, int numThreads=1, int maxIters=1000, std::string mmffVariant="MMFF94", double nonBondedThresh=10.0, bool ignoreInterfragInteractions=true)
Convenience function for optimizing all of a molecule's conformations using.
void OptimizeMoleculeConfs(ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double >> &res, int numThreads=1, int maxIters=1000)
Convenience function for optimizing all of a molecule's conformations using.