Hi,
On Tue, Sep 24, 2013 at 1:05 AM, Z.L. Deng <[email protected]> wrote:
> Does RDKit support 3D small molecular alignment(flexible, rigid) and 3D
> molecular similarity calculation (Like surflex-sim do)?
>
>
The code supports rigid alignment based on a user-provided atom mapping
between the two molecules, and 3D similarity of aligned molecules based on
molecular shape.
There is also a proof-of-concept implementation of a rigid
shape-based-alignment algorithm, but that's not something anyone should
actually use.
-greg
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