12 #ifndef RD_TOPOLOGICALTORSIONGEN_H_2018_07
13 #define RD_TOPOLOGICALTORSIONGEN_H_2018_07
21 template <
typename OutputType>
28 OutputType getResultSize()
const;
30 std::string infoString()
const;
45 const uint32_t torsionAtomCount,
46 const bool countSimulation,
47 const std::vector<std::uint32_t> countBounds,
48 const std::uint32_t fpSize);
51 template <
typename OutputType>
54 const OutputType d_bitId;
58 const std::vector<std::uint32_t> *atomInvariants,
59 const std::vector<std::uint32_t> *bondInvariants,
61 const bool hashResults =
false)
const;
70 template <
typename OutputType>
74 std::vector<AtomEnvironment<OutputType> *> getEnvironments(
76 const std::vector<std::uint32_t> *fromAtoms,
77 const std::vector<std::uint32_t> *ignoreAtoms,
const int confId,
79 const std::vector<std::uint32_t> *atomInvariants,
80 const std::vector<std::uint32_t> *bondInvariants,
81 const bool hashResults =
false)
const;
83 std::string infoString()
const;
107 template <
typename OutputType>
110 const bool includeChirality =
false,
const uint32_t torsionAtomCount = 4,
112 const bool countSimulation =
true,
113 const std::vector<std::uint32_t> countBounds = {1, 2, 4, 8},
114 const std::uint32_t fpSize = 2048,
const bool ownsAtomInvGen =
false);