6#ifndef BALL_QSAR_SIMPLEBASE_H
7#define BALL_QSAR_SIMPLEBASE_H
9#ifndef BALL_QSAR_DESCRIPTOR_H
100 double calcPrincipalMomentOfInertia_(
double& pmi_x,
double& pmi_y,
double& pmi_z,
AtomContainer& ac);
107 void readAtomicPolarizabilities_(std::vector<float>& polarizabilities);
112 float getAtomicPolarizability_(
int atomic_number);
122 bool isHydrophobic_(
const Atom* atom)
const;
void calculate_(AtomContainer &ac)
void computeAllDescriptors(AtomContainer &ac)
bool isValid_(AtomContainer &ac)
SimpleBase(const String &name, const String &unit)
SimpleBase(const String &name)
SimpleBase(const SimpleBase &sb)
void setDataFolder(const char *folder)