SMILES. 2. Algorithm for generation of unique SMILES notation
نویسندگان
چکیده
(24) Ritter, G. L.; Isenhour, T. L. Minimal Spanning Tree Clustering of Gas Chromatographic Liquid Phases. Comput. Chem. 1977, 1, 145-153. Everitt, B. Cluster Analysis; Halsted: New York, 1974. Balaban, A. T. Chemical Graphs. XXXIV. Five New Topological Indices for the Branching of Tree-Like Graphs. Theor. Chim. Acra 1979, 53, 355-375. Balaban, A. T.; Motoc, I. Chemical Graphs. XXXVI. Correlations between Octane Number and Topological Indices of Alkanes. MATCH 1979, 5, 197-218. Read, R. C.; Comeil, D. G. The Graph Isomorphism Disease. J. Graph Theor. 1977, 1 , 339-363. Stobaugh, R. E. Chemical Substructure Searching. J. Chem. Inf. Compur. Sci. 1985, 25, 271-275. Lindsay, R. K.; Buchanan, B. G.; Feigenbaum, E. A,; Lederberg, J. Application of Arrificial Intelligence for Organic Chemistry; McGraw-Hill: New York, 1980. Balaban. A. T.: Hararv. F. Chemical Graohs. 4. Enumeration and drocarbons. I. The Formal Graph-Theoretical Description. MATCH 1976, 2, 63-90. Entriger, R. C.; Jackson, D. E.; Snyder, D. A. Distance in Graphs, Czech. Marh. J. 1976, 26, 283-296. Skorobogatov, V. A.; Khvorostov, P. V. Analiz Metricheskikh svoistv grafov. Vychisl. Sist. 1981, 91, 1-20. Balaban, A. T.; Mekenyan, 0.; Bonchev, D. Unique Description of Chemical Structures Based on Hierarchical Ordered Extended Connectivities (HOC Procedures). I. Algorithms for Finding Graph Orbits and Canonical Numbering of Atoms. J. Compur. Chem. 1985, 6, 538-551. Skorobogatov, V. A.; Dobrynin, A. A. Metric Analysis of Graphs. MATCH 1988, 23, 105-151. Polanskv. 0. E.: Bonchev. D. The Wiener Number of Grauhs. I. Generai Theory ‘and Changes Due to Graph Operations. niATCH 1987, 21, 133-186. . , Proposed Nomenclaturk’of Benzenoid Caticondensed Polycyclic Aromatic Hydrocarbons. Tetrahedron 1968,24,2505-25 16. Polansky, 0. E.; Rouvray, D. H. Graph-Theoretical Treatment of Aromatic Hy(30) Bonchev, D.; Mekenyan, 0.; Karabunarliev, S. The IVEC Algorithm for Coding of Chemical Compounds and Centric Ordering of Their Atoms and Bonds. Unpublished data.
منابع مشابه
Assigning Unique Keys to Chemical Compounds for Data Integration: Some Interesting Counter Examples
Integrating data involving chemical structures is simplified when unique identifiers (UIDs) can be associated with chemical structures. For example, these identifiers can be used as database keys. One common approach is to use the Unique SMILES notation introduced in [2]. The Unique SMILES views a chemical structure as a graph with atoms as nodes and bonds as edges and uses a depth first traver...
متن کاملREStLESS: Automated Translation of Glycan Sequences from Residue-Based Notation to SMILES and Atomic Coordinates.
Motivation Glycans and glycoconjugates are usually recorded in dedicated databases in residue-based notations. Only a few of them can be converted into chemical (atom-based) formats highly demanded in conformational and biochemical studies. In this work, we present a tool for translation from a residue-based glycan notation to SMILES. Results The REStLESS algorithm for translation from the CS...
متن کاملTowards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
UNLABELLED BACKGROUND There are two line notations of chemical structures that have established themselves in the field: the SMILES string and the InChI string. The InChI aims to provide a unique, or canonical, identifier for chemical structures, while SMILES strings are widely used for storage and interchange of chemical structures, but no standard exists to generate a canonical SMILES stri...
متن کاملSMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics
The selection and modification of atoms or functional groups underly many of the manipulations central to molecular modeling. It has become even more important to automate these tasks with the current prevalence of work with large databases of molecules. We have devised SUPER-SMILES, a conceptually simple set of extensions to the SMILES line notation, whose key features are addition and deletio...
متن کاملSMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules
Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a reason that canonical SMILES have been defined, which ensures a one to one correspondence between SMILES string and molecule. Here the fact that multiple SMILES represent the same molecule is explored as a technique fo...
متن کاملHow sleeping neonates smile
Infants over one month of age tend to produce two types of smiling during especially positive social interactions, Duchenne smiles involving cheek raising and open-mouth smiles. Little is known, however, about the prevalence, frequency, duration and organization of these smiles among neonates. Twenty-five full-term, healthy neonates (12 female) were videotaped during six minutes of sleep. Smile...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of Chemical Information and Computer Sciences
دوره 29 شماره
صفحات -
تاریخ انتشار 1989