Dear Paolo,
That's very good news! Thank you very much!!!
Cheers,
Jose Manuel
On 10/21/2014 11:59 AM, Paolo Tosco wrote:
Dear Jose Manuel,
I'll look into exposing that functionality more conveniently in both the
C++ and Python layers. You'll have to wait until the next weekend,
though... :-)
The repository on SourceForge is very outdated; all source code has been
moved to Github long ago:
https://github.com/rdkit/rdkit/blob/master/Code/ForceField/MMFF/Params.cpp
https://github.com/rdkit/rdkit/blob/master/Code/ForceField/UFF/Params.cpp
Cheers,
p.
On 21/10/14 10:48, Jose Manuel Gally wrote:
Dear rdkitters,
I found the parameters for bond lengths and angles for the UFF force
field :
http://sourceforge.net/p/rdkit/code/HEAD/tree/trunk/Code/ForceField/UFF/Params.cpp
Is there a way to retrieve these values and use them in a python script?
I could not find any hint in the docs :
http://www.rdkit.org/Python_Docs/rdkit.Chem.rdForceFieldHelpers-module.html
If not, I believe this is possible in C++ ? Will this feature be
available in the python implementation in the future?
http://sourceforge.net/p/rdkit/mailman/message/32880156/
Also, I could not find the parameters for MMFF94. Could someone tell me
where they are?
Thank you!
Jose Manuel
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--
José-Manuel Gally
/PhD Student
Structural Bioinformatics & Chemoinformatics
Institut de Chimie Organique et Analytique (ICOA)
UMR CNRS-Université d'Orléans 7311
Université d'Orléans
Rue de Chartres
F-45067 Orléans
phone: +33 238 494 577/
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