Blue Obelisk

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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()