\( \require{mhchem} \)
Blue Obelisk is an informal group of chemists who promote open data, open source, and open standards; it was initiated by Peter Murray-Rust and others in 2005.[1][2][3] Multiple open source cheminformatics projects associate themselves with the Blue Obelisk, among which, in alphabetical order, Avogadro, Bioclipse, cclib, Chemistry Development Kit, GaussSum, JChemPaint, JOELib, Kalzium, Openbabel, OpenSMILES,[4] and UsefulChem.[5] ''
The project has handed out personal awards for achievements in promoting Open Data, Open Source and Open Standards. Among those who received[6] a Blue Obelisk Award are:
Christoph Steinbeck (2006)
Geoff Hutchinson (2006)
Bob Hanson (2006),
Egon Willighagen (2007)
Jean-Claude Bradley (2007)
Ola Spjuth (2007)
Noel O'Boyle (2010)
Rajarshi Guha (2010)
Cameron Neylon (2010)
Alex Wade[7] (2010)
Nina Jeliazkova (2010)
Henry Rzepa (2011)
Dan Zaharevitz (2011)
Sam Adams (2011)
Jens Thomas (2011)
Marcus Hanwell (2011)
Roger Sayle (2011)[8]
the Environmental Molecular Sciences Laboratory (2012)
Saulius Gražulis (2014)
Antony Williams (2014)
Daniel Lowe (2014)
Andrew Lang (2014)
Matthew H. Todd (2014)
Greg Landrum (2016)
Mark Forster (2016)
John Mayfield (2017)
See also
Cheminformatics
References
P. Murray-Rust, The Blue Obelisk, CDK News, 2005, 2, 43–46
Guha, R; Howard, MT; Hutchison, GR; Murray-Rust, P; Rzepa, H; Steinbeck, C; Wegner, J; Willighagen, EL (2006). "The Blue Obelisk-interoperability in chemical informatics". Journal of Chemical Information and Modeling. 46 (3): 991–8. doi:10.1021/ci050400b. PMC 4878861. PMID 16711717.
O'Boyle, N; Guha, R; Willighagen, EL; Adams, SE; Alvarsson, J; Bradley, JC; Filippov, IV; Hanson, RM; Hanwell, MD; Hutchinson, GR; James, CA; Jeliazkova, N; Lang, ASID; Langer, KM; Lonie, DC; Lowe, DM; Pansanel, J; Pavlov, D; Spjuth, O; Steinbeck, C; Tenderholt, AL; Theisen, TJ; Murray-Rust, P (2011). "Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on". Journal of Cheminformatics. 3 (1): 37. doi:10.1186/1758-2946-3-37. PMC 3205042. PMID 21999342.
"OpenSMILES Home Page".
"UsefulChem - home".
"The Blue Obelisk / Blue Obelisk Wiki / Blue_Obelisk_Awards".
"Alex D. Wade". LinkedIn.
"NextMove Software / News".
External links
Official website
Twitter account
vte
Computational chemistry software
Cheminformatics
Free software
Avalon Cheminformatics Toolkit Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit
Proprietary
Canvas Chemicalize Discovery Studio
Chemical kinetics
Free software
APBS Cantera KPP
Proprietary
Autochem Chemical WorkBench CHEMKIN COSILAB DelPhi Khimera
Molecular modelling
and
visualization
List of molecular graphics systems
Free software
Ascalaph Designer Avogadro BALL Biskit Gabedit Ghemical Jmol Molekel PyMOL QuteMol RasMol
Proprietary
Abalone ACD/ChemSketch Atomistix ToolKit ChemDraw ChemWindow EzMol Gaussian Maestro MarvinSketch MarvinView MODELLER Molecular Operating Environment SAMSON Spartan UCSF Chimera VMD
Molecular docking
List of protein-ligand docking software
Free software
AutoDock AutoDock Vina FlexAID rDock
Proprietary
Glide LeDock Molecular Operating Environment
Molecular dynamics
Free software
CP2K GROMACS LAMMPS OpenMM PLUMED
Proprietary
Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD
Quantum chemistry
List of quantum chemistry and solid-state physics software
Free software
ABINIT ACES (CFOUR) AIMAll BigDFT COLUMBUS CONQUEST CP2K Dalton DIRAC DP code FLEUR FreeON MADNESS MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code
Proprietary
ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO MOPAC ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem TURBOMOLE VASP WIEN2k XMVB
Skeletal structure drawing
Free software
JChemPaint Molsketch XDrawChem
Proprietary
ACD/ChemSketch BIOVIA Draw ChemDoodle ChemDraw ChemWindow JME Molecule Editor MarvinSketch
Others
Aqion Eulim EXC code GenX GSim Mercury CrystalExplorer ICM (ICM-Browser) Materials Studio Molden OpenChrom SASHIMI
Hellenica World - Scientific Library
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