[Rdkit-discuss] Availability of a new command line script

[Manish Sud]

Hi All,

 

A new command line script named RDKitPerformPositionalAnalogueScan.py
  is now available as part of MayaChemTools package. Positional
Analogue Scanning is recently reviewed in an article by Pennington et. al.
  Pat wrote a blog post
  about it. The new script extends Pat's work. In addition to
replacing and attaching atoms, a set of options is available to attach
SMILES, run reactions, and perform tandem scanning.

 

Your feedback is welcome.

 

Thanks,

Manish

 

___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

[Rdkit-discuss] h-bond geometry

[Tim Dudgeon]

Hi RDKitters,
I was wondering whether anyone has any RDKit code that checks on the
geometry of a H-bond.
e.g. once a donor and acceptor are located within a reasonable distance of
each other to check on the angles involved to establish if that is a
reasonable H-bond.
Tim
___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss