this is for holding javascript data
Jocelyn Sunseri edited section_Compound_Libraries_Unique_to__.tex
about 8 years ago
Commit id: e1fd7b2f831bd7a6f50bc6d54551384b44d8fbee
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\subsection{Library Creation}
Users may submit their own libraries for screening. In the spirit of the open access and open-source nature of Pharmit, users are encouraged to make their submitted libraries publicly accessible, in which case they are available to all users for screening as a user contributed library. However, registered users have the ability
to create a private library, as well as remove or update previously submitted libraries.
In order to create a library, compounds may be provided in 2D SMILES format, in which case RDKit (\url{rdkit.org}) and the UFF force field \cite{Rappe_1992} are used to generate up to 10 3D conformers for each compound. This approach has been shown to generate high quality conformations \cite{Ebejer_2012}. Alternatively, the user may provide compounds in the 3D SDF format, in which case the provided structures are assumed to be valid conformers and are used directly.