SCSR Transformations¶
Transform SCSR into full CTAB representation¶
# Load structure
file = "data/scsr-example1.mol"
mol1 = indigo.loadMoleculeFromFile(file)
mol2 = mol1.clone();
mol2.transformSCSRtoCTAB()
mol2.layout()
array = indigo.createArray()
mol1.setProperty("grid-comment", "before")
mol2.setProperty("grid-comment", "after")
array.arrayAdd(mol1)
array.arrayAdd(mol2)
indigo.setOption("render-grid-title-property", "grid-comment")
indigo.setOption("render-grid-margins", "20, 10")
indigo.setOption("render-grid-title-offset", "10")
indigoRenderer.renderGridToFile(array, None, 2, 'result.png')
Input: data/scsr-example1.mol
Transform CTAB into SCSR¶
# Load structure
file1 = "data/scsr-example2.mol"
mol1 = indigo.loadMoleculeFromFile(file1)
mol2 = mol1.clone();
file2 = "data/scsr-templates.mol"
templates = indigo.loadMoleculeFromFile(file2)
mol2.transformCTABtoSCSR(templates)
mol2.layout()
array = indigo.createArray()
mol1.setProperty("grid-comment", "before")
mol2.setProperty("grid-comment", "after")
array.arrayAdd(mol1)
array.arrayAdd(mol2)
indigo.setOption("render-grid-title-property", "grid-comment")
indigo.setOption("render-grid-margins", "20, 10")
indigo.setOption("render-grid-title-offset", "10")
indigoRenderer.renderGridToFile(array, None, 2, 'result.png')
Input: data/scsr-example2.mol
, data/scsr-templates.mol