Blue Obelisk

Formation| 2005
Founder| Peter Murray-Rust

Membership

| 23+

Official language

| English

Budget

| zero
Website| http://www.blueobelisk.org/

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]

Dependency diagram of some Blue Obelisk projects.

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

1. ↑ P. Murray-Rust, The Blue Obelisk, CDK News, 2005, 2, 43-46
2. ↑ 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. PMID 16711717.
3. ↑ O'Boyle, N; Guha, R; Willighagen, EL; Adams, SE; Alvarsson, J; Bradley, JC; Filippov, IV; Hanson, RM et al. (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. PMID 21999342.
4. ↑ "OpenSMILES Home Page". http://www.opensmiles.org/.
5. ↑ "UsefulChem - home". http://usefulchem.wikispaces.com/.
6. ↑ "The Blue Obelisk / Blue Obelisk Wiki / Blue_Obelisk_Awards". https://sourceforge.net/p/blueobelisk/bowiki/Blue_Obelisk_Awards/.
7. ↑ "Alex D. Wade". https://www.linkedin.com/in/alexwade/.
8. ↑ "NextMove Software / News". https://www.nextmovesoftware.com/news.html.

## External links

* Twitter account

* v
* t
* e

Computational chemistry software

Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
* Bioclipse
* Blue Obelisk
* Chemistry Development Kit
* ECCE
* JOELib
* OELib
* Open Babel
* RDKit

|

Proprietary|

* Canvas
* Chemicalize
* Discovery Studio

Chemical kinetics|

| Open-source|

* APBS
* Cantera
* KPP

|

Proprietary|

* Autochem
* Chemical WorkBench
* CHEMKIN
* COSILAB
* DelPhi
* Khimera

Molecular modelling and visualization|

List of molecular graphics systems

| Open-source|

* Ascalaph Designer
* Avogadro
* BALL
* Biskit
* CPMD
* Gabedit
* Ghemical
* Jmol
* Molekel
* PyMOL
* QuteMol
* RasMol

|

Proprietary|

* Abalone
* ACD/ChemSketch
* Atomistix ToolKit
* ChemDraw
* EzMol
* Gaussian
* Maestro
* MarvinSketch
* MarvinView
* MODELLER
* Molecular Operating Environment
* Spartan
* UCSF Chimera
* VMD

Molecular docking|

List of protein-ligand docking software

| Open-source|

* AutoDock
* AutoDock Vina
* FlexAID
* rDock

|

Proprietary|

* Glide
* Molecular Operating Environment

Molecular dynamics|

| Open-source|

* GROMACS
* LAMMPS
* OpenMM
* PLUMED

|

Proprietary|

* Abalone
* AMBER
* CHARMM
* Desmond
* GROMOS
* NAMD

Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
* ACES (CFOUR)
* AIMAll
* BigDFT
* CP2K
* DACAPO
* Dalton
* DP code
* FreeON
* HORTON
* MADNESS
* MPQC
* NWChem
* Octopus
* PSI
* PyQuante
* PySCF
* Quantum ESPRESSO (PWscf)
* RMG
* SAMSON
* SIESTA
* VB2000
* YAMBO code

|

Proprietary|

* ADF
* AMPAC
* DMol3
* CADPAC
* CASINO
* CASTEP
* COLUMBUS
* CONQUEST
* CPMD
* CRUNCH
* CRYSTAL
* DIRAC
* Firefly
* GAMESS (UK)
* GAMESS (US)
* Gaussian
* Jaguar
* MOLCAS
* MOLPRO
* MOPAC
* ONETEP
* OpenAtom
* ORCA
* PARSEC
* PLATO
* PQS
* Q-Chem
* Quantemol
* Scigress
* Spartan
* TeraChem
* TURBOMOLE
* VASP
* WIEN2k
* XMVB

Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
* MarvinSketch

Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

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