11 #ifndef PMI_H_SEPT2016 12 #define PMI_H_SEPT2016 14 #ifdef RDK_BUILD_DESCRIPTORS3D 17 namespace Descriptors {
21 double NPR1(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
22 const std::string NPR1Version =
"1.0.0";
26 double NPR2(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
27 const std::string NPR2Version =
"1.0.0";
30 double PMI1(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
31 const std::string PMI1Version =
"1.0.0";
33 double PMI2(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
34 const std::string PMI2Version =
"1.0.0";
36 double PMI3(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
37 const std::string PMI3Version =
"1.0.0";
48 double radiusOfGyration(
const ROMol&,
int confId = -1,
49 bool useAtomicMasses =
true);
50 const std::string radiusOfGyrationVersion =
"1.0.0";
60 double inertialShapeFactor(
const ROMol&,
int confId = -1,
61 bool useAtomicMasses =
true);
62 const std::string inertialShapeFactorVersion =
"1.0.0";
72 double eccentricity(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
73 const std::string eccentricityVersion =
"1.0.0";
92 double asphericity(
const ROMol&,
int confId = -1,
bool useAtomicMasses =
true);
93 const std::string asphericityVersion =
"1.0.0";
104 double spherocityIndex(
const ROMol&,
int confId = -1);
105 const std::string spherocityIndexVersion =
"1.0.0";