ProtoCaller.Wrappers package

This package is responsible for most of the external linkage between ProtoCaller and other pieces of software. While these packages have been extensively incorporated into the more user-friendly Ensemble package, it is still possible that the user might find these useful on their own.

There are two types of wrappers here. The first type is the black box wrapper, which calls an external program to modify an object and then returns a modified version thereof. Such submodules are: pdb2pqrwrapper, charmmguiwrapper, modellerwrapper, pdbfixerwrapper and babelwrapper. The second type is a wrapper that provides additional functionality. E.g. in biosimspacewrapper, parmedwrapper and rdkitwrapper one can find functions which extend the functionalities of the corresponding packages. A more notable such function is the getMCSMap() function, which expands on the Maximum Common Substructure (MCS) capabilities in RDKit.

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