/usr/include/BALL/QSAR/connectivityDescriptors.h is in libball1.4-dev 1.4.3~beta1-4.
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// vi: set ts=2:
//
//
#ifndef BALL_QSAR_CONNECTIVITYDESCRIPTORS_H
#define BALL_QSAR_CONNECTIVITYDESCRIPTORS_H
#ifndef BALL_QSAR_CONNECTIVITYBASE_H
# include <BALL/QSAR/connectivityBase.h>
#endif
namespace BALL
{
// 2 connectivity descriptors
/** This descriptor returns the Zagreb Index, which is calculated
as: $\sum_i d_i^2$, over all heavy atoms
*/
class BALL_EXPORT ZagrebIndex
: public ConnectivityBase
{
public:
BALL_CREATE(ZagrebIndex)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
ZagrebIndex();
/** Copy constructor
*/
ZagrebIndex(const ZagrebIndex& zi);
/** Destructor
*/
virtual ~ZagrebIndex();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
ZagrebIndex& operator = (const ZagrebIndex& zi);
//@}
/** @name Accessors
*/
//@{
double compute(AtomContainer& ac);
//@}
};
/** The Balaban index J is topological index. It is calculated using
the distance matrix with weighted edges of the molecular graph:
1 for single bonds, $\frac{1}{2}$ for double bonds, $\frac{1}{3}$
for triple bonds and $\frac{2}{3}$ for aromatic bonds.
\( J = \frac{q}{(q-n+2)} \cdot \sum_{\text{adjac.}i,j} (s_i,s_j)^{-\frac{1}{2}} \),
$s_i$ and $s_j$ denotes the row sum of the distance matrix of atom $i$ and $j$.
*/
class BALL_EXPORT BalabanIndexJ
: public ConnectivityBase
{
public:
BALL_CREATE(BalabanIndexJ)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
BalabanIndexJ();
/** Copy constructor
*/
BalabanIndexJ(const BalabanIndexJ& bij);
/** Destructor
*/
virtual ~BalabanIndexJ();
//@}
/** @name Assignment
*/
//@{
/** Assignment Operator
*/
BalabanIndexJ& operator = (const BalabanIndexJ& bij);
//@}
};
} // namespace BALL
#endif // BALL_QSAR_CONNECTIVITYDESCRIPTORS_H
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