Chem.TemplateAlign

Package Chem :: Module TemplateAlign |
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# Module TemplateAlign

source code

Functions | [hide private]
AlignMolToTemplate2D(mol, template, match=None, clearConfs=False, templateConfId=-1) Arguments: - mol: the molecule to be aligned - template: the template to align to - match: If provided, this should be a sequence of integers containing the indices of the atoms in mol that match those in template. | source code
_test() | source code

Function Details | [hide private]

### AlignMolToTemplate2D(mol, template, match=None, clearConfs=False, templateConfId=-1) | source code
    Arguments:

      - mol:      the molecule to be aligned
      - template: the template to align to
      - match:    If provided, this should be a sequence of integers
                  containing the indices of the atoms in mol that match
                  those in template. This is the result of calling:
                    mol.GetSubstructMatch(template)
      - clearConfs: toggles removing any existing conformers on mol

     Returns the confId of the conformer containing the depiction

     >>> patt = Chem.MolFromSmiles('C1CC1')
     >>> rdDepictor.Compute2DCoords(patt)
     0
     >>> mol = Chem.MolFromSmiles('OC1CC1CC1CCC1')
     >>> rdDepictor.Compute2DCoords(mol)
     0
     >>> pc = patt.GetConformer(0)
     >>> mc = mol.GetConformer(0)

     We start out with the molecules not aligned:
     >>> vs = [abs(pc.GetAtomPosition(i).x-mc.GetAtomPosition(i+1).x) for i in range(pc.GetNumAtoms())]
     >>> [x<1e-4 for x in vs]
     [False, False, False]

     But then we can replace the conformer of mol:
     >>> AlignMolToTemplate2D(mol,patt,clearConfs=True)
     0
     >>> mol.GetNumConformers()
     1
     >>> pc = patt.GetConformer(0)
     >>> mc = mol.GetConformer(0)
     >>> vs = [abs(pc.GetAtomPosition(i).x-mc.GetAtomPosition(i+1).x) for i in range(pc.GetNumAtoms())]
     >>> [x<1e-4 for x in vs]
     [True, True, True]

     If we like, we can specify the atom map explicitly in order to align to the second
     matching ring in the probe molecule:
     >>> match = (5,6,7)
     >>> AlignMolToTemplate2D(mol,patt,clearConfs=True,match=match)
     0
     >>> mol.GetNumConformers()
     1
     >>> pc = patt.GetConformer(0)
     >>> mc = mol.GetConformer(0)
     >>> vs = [abs(pc.GetAtomPosition(i).x-mc.GetAtomPosition(i+1).x) for i in range(pc.GetNumAtoms())]
     >>> [x<1e-4 for x in vs]
     [False, False, False]
     >>> vs = [abs(pc.GetAtomPosition(i).x-mc.GetAtomPosition(i+5).x) for i in range(pc.GetNumAtoms())]
     >>> [x<1e-4 for x in vs]
     [True, True, True]