Contents*
* Only original contributions are detailed
- Preliminaries (p. 5)
- Elements of Graph Theory (p. 10)
- Molecular Graphs and Chemical Data Format (p. 21)
- Processing Data from HIN Files
- Objecting. Atom Object and Molecule Object
- Squared Topological Matrices (p. 29)
- CF Matrix
- Shultz Modified Operations
- Sequence Matrices. Similarity in Graphs (p. 41)
- Terminal Paths
- Sequence Matrices. Lexicographic Ordering
- Criteria and Class of Equivalence
- Similarity Studies though Sequence Matrices
- Graphs Vertices Coloring
- Theoretical Results (Theorems)
- Fragmentation Criteria. Fragments (p. 58)
- CF criteria
- CF-CJ-SZ Comparision
- MA and MI criteria. Fragments
- Graphs Edges Coloring
- Theoretical Results (Theorems)
- Elements of Statistics (p. 72)
- Linear Models
- Case of Multiple Linear Model
- Regression Models Different from Linear One
- Reductions to Linear Models
- Statistics in Chemistry
- 3D Reprezentations and Applications (p. 95)
- Representations through 3D Maps
- Overlapping Methods
- Applications
- Substituent Descriptors Averaging (p. 101)
- Case Study at Herbicide Activity of Triazines
- Szeged Indices in Molar Refraction and Chromatographic Retention Modeling (p. 104)
- Molar Refraction Modeling
- Chromatographic Retention Modeling
- Fragmental Property Matrices and Indices (p. 107)
- Introduction
- Own Research
- Fragmentation Methods. Formulas for Fragments Generation
- Fragmental Property Models
- Matrices and Indices of Fragmental Property
- Complete Description of Some Partiucular Models of Fragmental Property
- Degeneration of Models. Computational Techniques
- Correlation Validation of FPIF at Substituded 3-(Phtalimidoalkyl)-Pyrazolin-5-Ones Class (p. 133)
- Validation of Quantum Nature of FPIF
- Validation of Prediction Power for Biological Activity of FPIF
- Validation of Discriminating Power of FPIF
- Conclusions
- Correlation Validation of FPIF at a Class of 58 Dipeptides (p. 150)
- Validation of Quantum Nature of FPIF
- Validation of Prediction Power for Biological Activity of FPIF
- Validation of Discriminating Power of FPIF
- Conclusions
- Conclusions for FPIF (p. 171)