Loading Rotamer Libraries¶
There are several rotamer libraries that can be used in ProMod3 . ProMod3
is optimized for the use with backbone dependent rotamer libraries such
as the 2010 library provided by the Dunbrack lab [shapovalov2011].
You can request a licence here
and generate such a library as described in
extras/data_generation/rotamer_library/README. Alternatively, ProMod3
provides its own backbone dependent or backbone independent libraries
that can be loaded with LoadBBDepLib() / LoadLib().
- promod3.sidechain.LoadBBDepLib()¶
A backbone dependent rotamer library shipped with ProMod3. You can find details on how it is created in extras/data_generation/rotamer_library/README. All scripts to build it are in the same directory as the README file and build the basis for custom versions.
- Returns:
The requested Library
- Return type:
- promod3.sidechain.LoadLib()¶
A backbone independent rotamer library shipped with ProMod3. You can find details on how it is created in extras/data_generation/rotamer_library/README. All scripts to build it are in the same directory as the README file and build the basis for custom versions.
- Returns:
The requested library
- Return type:
- promod3.sidechain.ReadDunbrackFile(filename)¶
Reads a file as it is provided when you get a licence for the 2010 library of the Dunbrack lab. It can only read the classic version, where all rotamers are in a single file. Specific distributions of non-rotameric sidechains cannot be read. You can find an example described in extras/data_generation/rotamer_library/README
- Parameters:
filename – Name of the file
- Throws:
RuntimeErrorif file does not exist, the format is not valid or when the library is incomplete leading to problems to make the library static. Most likely your input file is incomplete if the last problem gets triggered.- Returns:
The read library
- Return type: