Dear Paul,
yes, there are a few functions which allow getting/setting dihedral
angle values, along with bond lengths and bond angles. They are exposed
in both Python (in rdkit.Chem.rdMolTransforms) and C++ (MolTransforms
namespace) APIs.
Here are the Python prototypes:
* GetBondLength(conf, iAtomId, jAtomId) (only in this case, atoms need
not be covalently bonded)
* SetBondLength(conf, iAtomId, jAtomId, value)
* GetAngleRad(conf, iAtomId, jAtomId, kAtomId)
* SetAngleRad(conf, iAtomId, jAtomId, kAtomId, value)
* GetAngleDeg(conf, iAtomId, jAtomId, kAtomId)
* SetAngleDeg(conf, iAtomId, jAtomId, kAtomId, value)
* GetDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId)
* SetDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId, value)
* GetDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId)
* SetDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId, value)
You will need to download the latest RDKit source code from GitHub
because those functions have been added only a couple of days ago.
Best,
Paolo
On 10/18/2013 03:20 PM, paul.czodrow...@merckgroup.com wrote:
Dear RDKitters,
is there a way to manipulate the dihedral angles (obviously, I'm dealing
with 3D molecules) in RDKit?
Cheers & Thanks,
Paul
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