Dear José-Manuel,
I have just updated to the latest RDKit development version and the
modules listed in rdMolTransforms include the Get.../Set... functions
you wish to use:
>>> import rdkit
>>> from rdkit import Chem
>>> from rdkit.Chem import rdMolTransforms
>>> dir(rdMolTransforms)
['CanonicalizeConformer', 'CanonicalizeMol',
'ComputeCanonicalTransform', 'ComputeCentroid', 'GetAngleDeg',
'GetAngleRad', 'GetBondLength', 'GetDihedralDeg', 'GetDihedralRad',
'SetAngleDeg', 'SetAngleRad', 'SetBondLength', 'SetDihedralDeg',
'SetDihedralRad', 'TransformConformer', '__doc__', '__file__',
'__name__', '__package__']
Are you sure you are using the latest build of RDKit?
Kind regards,
Paolo
On 13/10/14 16:43, Jose Manuel Gally wrote:
Dear rdkitters,
I cannot find the functions GetAngleDeg and GetAngleRad which should
be in rdMolTransforms according to the docs:
http://www.rdkit.org/Python_Docs/rdkit.Chem.rdMolTransforms-module.html
Here are the modules listed in rdMolTransforms with dir command:
['CanonicalizeConformer', 'CanonicalizeMol',
'ComputeCanonicalTransform', 'ComputeCentroid', 'TransformConformer',
'__doc__', '__file__', '__name__', '__package__']
I am working with the latest build of rdkit on Centos 6.5 (x64).
Is the documentation out-dated or is it something wrong with my
installation? What am I doing wrong?
Thank you for your help!
Cheers,
José-Manuel Gally
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