CurlySMILES: A chemical language to customize and annotate encodings of molecular and nanodevice structures

Journal of Cheminformatics

Volumn 3, Issue 1, 2011, Pages

  Drefahl, Axel ^a  

^a Axeleratio   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79251584094     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/1758-2946-3-1     Document Type: Article

References (25)

1. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. D Weininger, J Chem Inf Comput Sci 1988 28 31 36
2. SMILES line notation. http://www.eyesopen.com/docs/docs-v1.7.0-2/html/ OEChemTK-python/SMILES.html
3. OpenSMILES Specification. http://www.opensmiles.org/
4. SMILES. 2. Algorithm for Generation of Unique SMILES Notation. D Weininger A Weininger JL Weininger, J Chem Inf Comput Sci 1989 29 97 101
5. Handbook for Estimating Physicochemical Properties of Organic Compounds. M Reinhard A Drefahl, New York: Wiley & Sons 1999
6. SmilogP: A Program for a Fast Evaluation of Theoretical Log P from the SMILES Code of a Molecule. T Convard J-P Dubost H Le Solleu E Kummer, QSAR 1994 13 34 37 10.1002/qsar.19940130107
7. QSAR Modeling of Peripheral Versus Central Benzodiazepine Receptor Binding Affinity of 2-Phenylimidazol[1,2-a]pyridineacetamides using Optimal Descriptors Calculated with SMILES. K Roy A Toropov I Raska Jr, QSAR Comb Sci 2007 26 460 468 10.1002/qsar.200630072 (Pubitemid 46942327)
8. Artificial Neural Networks in ADMET Modeling: Prediction of Blood-Brain Barrier Permeation. A Guerra JA Pez NE Campillo, QSAR Comb Sci 2008 27 586 594 10.1002/qsar.200710019
9. Chemical Descriptors Library (CDL): A Generic, Open Source Software Library for Chemical Informatics. VJ Sykora DE Leahy, J Chem Inf Model 2008 48 1931 1942 10.1021/ci800135h 18803371
10. SMILIB: Rapid Assembly of Combinatorial Libraries in SMILES Notation. A Schüller G Schneider E Byvatov, QSAR Comb Sci 2003 22 719 721
11. SmiLib v2.0: A Java-Based Tool for Rapid Combinatorial Library Enumeration. A Schüller V Hähnke G Schneider, QSAR Comb Sci 2007 26 407 410
12. Molecular structure input on the web. P Ertl, J Cheminf 2010 2 1 10.1186/1758-2946-2-1
13. The PubChem chemical structure sketcher. W-D Ihlenfeld EB Bolton SH Bryant, J Cheminf 2009 1 20 10.1186/1758-2946-1-20
14. XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML). A Frenkel RD Chirico V Diky Q Dong KN Marsh JH Dymond WA Wakeham SE Stein E Königsberger ARH Goodwin, Pure Appl Chem 2006 78 541 612 10.1351/pac200678030541
15. CHUCKLES: A Method for Representing and Searching Peptide and Peptoid Sequences on Both Monomer and Atomic Levels. MA Siani D Weininger JM Blaney, J Chem Inf Comput Sci 1994 34 588 593 8051217
16. CHORTLES: A Method for Representing Oligomeric and Template-Based Mixtures. MA Siani D Weininger CA James JM Blaney, J Chem Inf Comput Sci 1995 35 1026 1033 8522618
17. The IUPAC International Chemical Identifier (InChI). SR Heller AD McNaught, Chemistry International 2009 31 7 9
18. CurlySMILES encoding examples. http://www.axeleratio.com/csm/proj/ encoding-examples.pdf
19. Encoding examples for CurlySMILES notations. http://www.axeleratio.com/ csm/proj/examples.htm
20. Nomenclature of Inorganic Chemistry. NG Connelly T Damhus RM Hartshorn AT Hutton (Ed), RSC Publishing, Norfolk (UK) 2005
21. Poly(organophosphazene)s and the Sol-gel Technique. M Guglielmi G Brustatin G Facchin M Gleria, Appl Organometal Chem 1999 13 339 351 10.1002/(SICI)1099-0739(199905)13:5<339::AID-AOC8263.0.CO;2-D
22. SMARTS - A Language for Describing Molecular Patterns. http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html
23. CurlySMILES: annotation dictionary keys. http://www.axeleratio.com/csm/ proj/anndictkeys.htm
24. CurlySMILES: state and shape annotation. http://www.axeleratio.com/csm/ proj/stateshapeann.htm
25. Supported ionic liquids: ordered mesoporous silicas containing covalently linked ionic species. B Gadenne P Hesemann JJE Moreau, Chem Commun 2004 1768 1769 10.1039/b405036c