Add to ORKGDedicated to the 80th birthday of Professor Frank Harary Molecular shape equivalence classes defined with respect to equivalence of geometrical and topological properties are represented by logical models. Consequently, the factor space of molecular shapes is provided by a metric useful in shape comparisons. KEY WORDS: molecular shape, logical models, Boolean n-cube, pattern recognition 1
Since the emergence of combinatorial chemistry and chemical libraries, great attention is being paid...
Abstract. The similarity of 608 molecular descriptors (including topological and geometrical indices...
WHIM descriptors are 3D structural descriptors obtained from the (x,y,z)-atomic coordinates of a mol...
Macromolecules such as proteins and DNA have complex spatial structures which are often important fo...
Consider similarity within a set of objects. Using the concept of chain of homology theory, the set ...
Algorithms for quantifying the differences between two lattices are used for Bravais lattice determi...
We present an algorithm of matching 3D shapes in an affine-invariant way using multi-resolution dual...
This thesis is concerned with developing statistical methods for evaluating and comparing molecular ...
A simple account of a model for molecular shapes that explains how they are brought about in three-d...
Topological data analysis techniques are applied to distinct problems in chemistry, to determine the...
A mapping of a macromolecule is a prescription to construct a simplified representation of the syste...
Abstract. Chemical structures of organic compounds are characterized numerically by a variety of str...
A novel approach has been developed to get an idea for the resemblance of a set of molecules. Proper...
Topology is the study of deformations of geometric figures. Chemistry is the study of molecular stru...
'To whom correspondence should be addressed We describe a completely automated and objective me...
Since the emergence of combinatorial chemistry and chemical libraries, great attention is being paid...
Abstract. The similarity of 608 molecular descriptors (including topological and geometrical indices...
WHIM descriptors are 3D structural descriptors obtained from the (x,y,z)-atomic coordinates of a mol...
Macromolecules such as proteins and DNA have complex spatial structures which are often important fo...
Consider similarity within a set of objects. Using the concept of chain of homology theory, the set ...
Algorithms for quantifying the differences between two lattices are used for Bravais lattice determi...
We present an algorithm of matching 3D shapes in an affine-invariant way using multi-resolution dual...
This thesis is concerned with developing statistical methods for evaluating and comparing molecular ...
A simple account of a model for molecular shapes that explains how they are brought about in three-d...
Topological data analysis techniques are applied to distinct problems in chemistry, to determine the...
A mapping of a macromolecule is a prescription to construct a simplified representation of the syste...
Abstract. Chemical structures of organic compounds are characterized numerically by a variety of str...
A novel approach has been developed to get an idea for the resemblance of a set of molecules. Proper...
Topology is the study of deformations of geometric figures. Chemistry is the study of molecular stru...
'To whom correspondence should be addressed We describe a completely automated and objective me...
Since the emergence of combinatorial chemistry and chemical libraries, great attention is being paid...
Abstract. The similarity of 608 molecular descriptors (including topological and geometrical indices...
WHIM descriptors are 3D structural descriptors obtained from the (x,y,z)-atomic coordinates of a mol...