-
1
-
-
0037361967
-
The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics
-
Steinbeck, C.; Han, Y. Q.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E. The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics. J. Chem. Inf. Comput. Sci. 2003, 43, 493-500.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.Q.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
3
-
-
0344255513
-
NMRShiftDB - Constructing a chemical information system with open source components
-
Steinbeck, C.; Kuhn, S.; Krause, S. NMRShiftDB - Constructing a Chemical Information System with Open Source Components. J. Chem. Inf. Comput. Sci. 2003, 43, 1733-1739.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1733-1739
-
-
Steinbeck, C.1
Kuhn, S.2
Krause, S.3
-
6
-
-
84858910295
-
-
accessed Sep 2005
-
The Open Source Initiative (OSI). http://www.opensource.org/ (accessed Sep 2005).
-
-
-
-
7
-
-
33745735142
-
Build vs. buy vs. both
-
Weaver, D. C. Build vs. Buy vs. Both. Pharm. Discovery 2005, 42-43.
-
(2005)
Pharm. Discovery
, pp. 42-43
-
-
Weaver, D.C.1
-
8
-
-
13544251502
-
The case for open-source software in drug discovery
-
DeLano, W. L. The case for open-source software in drug discovery. Drug Discovery Today 2005, 10, 213-217.
-
(2005)
Drug Discovery Today
, vol.10
, pp. 213-217
-
-
Delano, W.L.1
-
9
-
-
1842639440
-
Coding and ordering kekulé structures
-
Miličević, A.; Nikolić, S.; Trinajstić, N. Coding and Ordering Kekulé Structures. J. Chem. Inf. Comput. Sci. 2004, 44, 415-421.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 415-421
-
-
Miličević, A.1
Nikolić, S.2
Trinajstić, N.3
-
10
-
-
2942700437
-
Chirality codes and molecular structure
-
Aires-de Sousa, J.; Gasteiger, J.; Gutman, I.; Vidović, D. Chirality Codes and Molecular Structure. J. Chem. Inf. Comput. Sci. 2004, 44, 831-836.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 831-836
-
-
Aires-De Sousa, J.1
Gasteiger, J.2
Gutman, I.3
Vidović, D.4
-
11
-
-
18344384604
-
On the perception of molecules from 3D atomic coordinates
-
Labute, P. On the Perception of Molecules from 3D Atomic Coordinates. J. Chem. Inf. Model. 2005, 45, 215-221.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 215-221
-
-
Labute, P.1
-
12
-
-
0035470282
-
Chemical markup, XML, and the world-wide web. 2. Information objects and the CMLDOM
-
Murray-Rust, P.; Rzepa, H. Chemical Markup, XML, and the World-Wide Web. 2. Information Objects and the CMLDOM. J. Chem. Inf. Comput. Sci. 2001, 41, 1113-1123.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1113-1123
-
-
Murray-Rust, P.1
Rzepa, H.2
-
13
-
-
0002024882
-
JChemPaint - Using the collaborative forces of the Internet to develop a free editor for 2D chemical structures
-
Steinbeck, C.; Krause, S.; Willighagen, E. JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures. Molecules 2000, 5, 93-98.
-
(2000)
Molecules
, vol.5
, pp. 93-98
-
-
Steinbeck, C.1
Krause, S.2
Willighagen, E.3
-
14
-
-
0003505419
-
-
Blackwell Science, Inc.: Malden, MA
-
McNaught, A. D.; Wilkinson, A. Compendium of Chemical Terminology, 2nd ed.; Blackwell Science, Inc.: Malden, MA, 1997.
-
(1997)
Compendium of Chemical Terminology, 2nd Ed.
-
-
McNaught, A.D.1
Wilkinson, A.2
-
16
-
-
0000554921
-
Chemical markup, XML, and the world-wide web. 1. Basic principles
-
Murray-Rust, P.; Rzepa, H. Chemical Markup, XML, and the World-Wide Web. 1. Basic Principles. J. Chem. Inf. Comput. Sci. 1999, 39, 928-942.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 928-942
-
-
Murray-Rust, P.1
Rzepa, H.2
-
18
-
-
84858926323
-
-
accessed Sept 2005
-
JUMBO, A Full Kit for Building CML Schemas. http:// wwmm.ch.cam.ac.uk/ moin/Jumbo4_2e6 (accessed Sept 2005).
-
A Full Kit for Building CML Schemas
-
-
-
20
-
-
33745135773
-
Recent developments of the Chemistry Development Kit (CDK) - An open-source java library for chemo- and bioinformatics
-
in press
-
Steinbeck, C.; Hoppe, C.; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E. Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics. Curr. Pharm. Des. 2005, in press.
-
(2005)
Curr. Pharm. Des.
-
-
Steinbeck, C.1
Hoppe, C.2
Kuhn, S.3
Floris, M.4
Guha, R.5
Willighagen, E.6
-
21
-
-
84858909122
-
-
accessed Dec 2005
-
The Blue Obelisk Dictionary of Algorithms. http://cvs.sourceforge.net/ viewcvs.py/qsar/bo-dicts/blue-obelisk.xml?view=markup (accessed Dec 2005).
-
The Blue Obelisk Dictionary of Algorithms
-
-
-
22
-
-
84893482610
-
A Solution for the best rotation to relate two sets of vectors
-
Kabsch, W. A Solution for the Best Rotation to Relate Two Sets of Vectors. Acta Crystallogr., Sect. A 1976, 32, 922-923.
-
(1976)
Acta Crystallogr., Sect. A
, vol.32
, pp. 922-923
-
-
Kabsch, W.1
-
25
-
-
0041318943
-
Van der Waals radii and current problems of their application
-
Zefirov, Y. V. Van der Waals radii and current problems of their application. Russ. J. Inorg. Chem. 2001, 46, 568-572.
-
(2001)
Russ. J. Inorg. Chem.
, vol.46
, pp. 568-572
-
-
Zefirov, Y.V.1
-
26
-
-
0344436712
-
Van der Waals radii of elements
-
Batsanov, S. S. Van der Waals radii of elements. Inorg. Mater. 2001, 37, 871-885.
-
(2001)
Inorg. Mater.
, vol.37
, pp. 871-885
-
-
Batsanov, S.S.1
-
27
-
-
85016612531
-
Molecular mechanics parameters
-
Allinger, N. L.; Zhou, X. F.; Bergsma, J. Molecular Mechanics Parameters. THEOCHEM 1994, 118, 69-83.
-
(1994)
THEOCHEM
, vol.118
, pp. 69-83
-
-
Allinger, N.L.1
Zhou, X.F.2
Bergsma, J.3
-
28
-
-
20544433165
-
Van der Waals volumes and radii
-
Bondi, A. van der Waals Volumes and Radii. J. Phys. Chem. 1964, 68, 441-451.
-
(1964)
J. Phys. Chem.
, vol.68
, pp. 441-451
-
-
Bondi, A.1
-
31
-
-
0345059009
-
The AME2003 atomic mass evaluation (I). Evaluation of input data, adjustment procedures
-
Wapstra, A.; Audi, G.; Thibault, C. The AME2003 atomic mass evaluation (I). Evaluation of input data, adjustment procedures. Nucl. Phys. A 2003, 729, 129.
-
(2003)
Nucl. Phys. A
, vol.729
, pp. 129
-
-
Wapstra, A.1
Audi, G.2
Thibault, C.3
-
32
-
-
0041976017
-
Atomic weights of the elements 2001 (IUPAC technical report)
-
Loss, R. Atomic weights of the elements 2001 (IUPAC Technical Report). Pure Appl. Chem. 2003, 75, 1107-1122.
-
(2003)
Pure Appl. Chem.
, vol.75
, pp. 1107-1122
-
-
Loss, R.1
-
33
-
-
0033265797
-
Atomic weights of the elements 2001 (IUPAC technical report)
-
Andersen, T.; Haugen, H.; Hotop, H. Atomic weights of the elements 2001 (IUPAC Technical Report). J. Phys. Chem. Ref. Data 1999, 28, 1511-1533.
-
(1999)
J. Phys. Chem. Ref. Data
, vol.28
, pp. 1511-1533
-
-
Andersen, T.1
Haugen, H.2
Hotop, H.3
-
35
-
-
0004340972
-
-
accessed Sep 2005
-
Homesteading the Noosphere. http://en.wikipedia.org/wiki/Home- steading_the_Noosphere (accessed Sep 2005).
-
Homesteading the Noosphere
-
-
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