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:	BBDepRotamerLib

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:	RotamerLib

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:	RuntimeError if 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:	BBDepRotamerLib