12 #ifndef PMI_H_SEPT2016 13 #define PMI_H_SEPT2016 15 #ifdef RDK_BUILD_DESCRIPTORS3D 18 namespace Descriptors {
23 bool useAtomicMasses =
true,
25 const std::string NPR1Version =
"1.0.0";
30 bool useAtomicMasses =
true,
32 const std::string NPR2Version =
"1.0.0";
36 bool useAtomicMasses =
true,
38 const std::string PMI1Version =
"1.0.0";
41 const ROMol&,
int confId = -1,
bool useAtomicMasses =
true,
43 const std::string PMI2Version =
"1.0.0";
46 bool useAtomicMasses =
true,
48 const std::string PMI3Version =
"1.0.0";
60 bool useAtomicMasses =
true,
62 const std::string radiusOfGyrationVersion =
"1.0.0";
74 bool useAtomicMasses =
true,
76 const std::string inertialShapeFactorVersion =
"1.0.0";
87 bool useAtomicMasses =
true,
89 const std::string eccentricityVersion =
"1.0.0";
109 bool useAtomicMasses =
true,
111 const std::string asphericityVersion =
"1.0.0";
124 const std::string spherocityIndexVersion =
"1.0.0";
#define RDKIT_DESCRIPTORS_EXPORT