Difference between revisions of "Blue Obelisk"

From Open Babel
Jump to: navigation, search
m
Line 8: Line 8:
 
{|
 
{|
 
| blue-obelisk:convertCartesianIntoNotionalCoordinates
 
| blue-obelisk:convertCartesianIntoNotionalCoordinates
| OBUnitCell::SetData(v1, v2, v3)
+
| [http://openbabel.sourceforge.net/api/classOpenBabel_1_1OBUnitCell.shtml OBUnitCell::SetData(v1, v2, v3)]
 
|-
 
|-
 
| blue-obelisk:convertNotionalIntoCartesianCoordinates
 
| blue-obelisk:convertNotionalIntoCartesianCoordinates
| OBUnitCell::GetCellVectors()
+
| [http://openbabel.sourceforge.net/api/classOpenBabel_1_1OBUnitCell.shtml OBUnitCell::GetCellVectors()]
 
|-
 
|-
 
| blue-obelisk:calculateOrthogonalisationMatrix             
 
| blue-obelisk:calculateOrthogonalisationMatrix             
| OBUnitCell::GetOrthoMatrix()
+
| [http://openbabel.sourceforge.net/api/classOpenBabel_1_1OBUnitCell.shtml OBUnitCell::GetOrthoMatrix()]
 
|-
 
|-
 
| blue-obelisk:convertCartesianIntoFractionalCoordinates
 
| blue-obelisk:convertCartesianIntoFractionalCoordinates
| OBUnitCell::GetFractionalMatrix()
+
| [http://openbabel.sourceforge.net/api/classOpenBabel_1_1OBUnitCell.shtml OBUnitCell::GetFractionalMatrix()]
 
|-
 
|-
 
| blue-obelisk:findSmallestSetOfSmallestRings
 
| blue-obelisk:findSmallestSetOfSmallestRings
| OBMol::GetSSSR()
+
| [http://openbabel.sourceforge.net/api/classOpenBabel_1_1OBMol.shtml#0f6bce457ef6f963b8e4ba7c4be23775 OBMol::GetSSSR()]
 
|-
 
|-
 
| blue-obelisk:rebondFrom3DCoordinates
 
| blue-obelisk:rebondFrom3DCoordinates
| OBMol::ConnectTheDots()
+
| [http://openbabel.sourceforge.net/api/classOpenBabel_1_1OBMol.shtml#31d05972f7454e791641c4a7d0071d12 OBMol::ConnectTheDots()]
 
|-
 
|-
 
| blue-obelisk:zmatrixCoordinatesIntoCartesianCoordinates
 
| blue-obelisk:zmatrixCoordinatesIntoCartesianCoordinates
| InternalToCartesian()
+
| [http://openbabel.sourceforge.net/api/namespaceOpenBabel.shtml#0bc6cfbc4adcb9d4c39c8c2acec9e982 InternalToCartesian()]
 
|-
 
|-
 
| blue-obelisk:cartesianCoordinatesIntoZmatrixCoordinates
 
| blue-obelisk:cartesianCoordinatesIntoZmatrixCoordinates
| CartesianToInternal()
+
| [http://openbabel.sourceforge.net/api/namespaceOpenBabel.shtml#9c68f56ae8adc8af0c2e8acce4422e8f CartesianToInternal()]
 
|-
 
|-
 
|}
 
|}
  
 
[[Category:Developer]]
 
[[Category:Developer]]

Revision as of 13:40, 21 April 2006

The Blue Obelisk project is a loose affiliation of multiple open-source chemistry packages.

For more information, see BlueObelisk.org

Blue Obelisk Algorithm Dictionary

The following table provides a mapping between calls in Open Babel to algorithms in the Blue Obelisk Dictionary. The list is currently incomplete and does not yet link directly to the API Documentation.

blue-obelisk:convertCartesianIntoNotionalCoordinates OBUnitCell::SetData(v1, v2, v3)
blue-obelisk:convertNotionalIntoCartesianCoordinates OBUnitCell::GetCellVectors()
blue-obelisk:calculateOrthogonalisationMatrix OBUnitCell::GetOrthoMatrix()
blue-obelisk:convertCartesianIntoFractionalCoordinates OBUnitCell::GetFractionalMatrix()
blue-obelisk:findSmallestSetOfSmallestRings OBMol::GetSSSR()
blue-obelisk:rebondFrom3DCoordinates OBMol::ConnectTheDots()
blue-obelisk:zmatrixCoordinatesIntoCartesianCoordinates InternalToCartesian()
blue-obelisk:cartesianCoordinatesIntoZmatrixCoordinates CartesianToInternal()