RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | CrystalFFDetails |
struct | ExpTorsionAngle |
A structure used to the experimental torsion patterns. More... | |
class | TorsionAngleContribM6 |
the torsion term for multiplicity m = 1 - 6 More... | |
class | TorsionAngleContribs |
struct | TorsionAngleContribsParams |
Functions | |
RDKIT_FORCEFIELDHELPERS_EXPORT double | calcTorsionEnergy (const std::vector< double > &forceConstants, const std::vector< int > &signs, const double cosPhi) |
RDKIT_FORCEFIELDHELPERS_EXPORT double | calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi) |
calculates and returns the torsional energy | |
RDKIT_FORCEFIELDHELPERS_EXPORT void | getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false) |
Get the experimental torsional angles in a molecule. | |
RDKIT_FORCEFIELDHELPERS_EXPORT void | getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > &torsionBonds, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
RDKIT_FORCEFIELDHELPERS_EXPORT double ForceFields::CrystalFF::calcTorsionEnergy | ( | const std::vector< double > & | forceConstants, |
const std::vector< int > & | signs, | ||
const double | cosPhi | ||
) |
Calculate the torsion energy as described in 10.1021/acs.jcim.5b00654, this can be used with any i > 0.
forceConstants | Force constants for the different cosine fits |
signs | Phases of the cosine fits |
cosPhi | cosine of the torsion angle phi |
RDKIT_FORCEFIELDHELPERS_EXPORT double ForceFields::CrystalFF::calcTorsionEnergyM6 | ( | const std::vector< double > & | V, |
const std::vector< int > & | signs, | ||
const double | cosPhi | ||
) |
calculates and returns the torsional energy
RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions | ( | const RDKit::ROMol & | mol, |
CrystalFFDetails & | details, | ||
bool | useExpTorsions = false , |
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bool | useSmallRingTorsions = false , |
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bool | useMacrocycleTorsions = false , |
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bool | useBasicKnowledge = false , |
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unsigned int | version = 1 , |
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bool | verbose = false |
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) |
Get the experimental torsional angles in a molecule.
RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions | ( | const RDKit::ROMol & | mol, |
CrystalFFDetails & | details, | ||
std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > & | torsionBonds, | ||
bool | useExpTorsions = false , |
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bool | useSmallRingTorsions = false , |
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bool | useMacrocycleTorsions = false , |
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bool | useBasicKnowledge = false , |
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unsigned int | version = 1 , |
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bool | verbose = false |
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) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.