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.
Submodules¶
- ProtoCaller.Wrappers.babelwrapper module
- ProtoCaller.Wrappers.biosimspacewrapper module
- ProtoCaller.Wrappers.charmmguiwrapper module
- ProtoCaller.Wrappers.modellerwrapper module
- ProtoCaller.Wrappers.parmedwrapper module
- ProtoCaller.Wrappers.pdb2pqrwrapper module
- ProtoCaller.Wrappers.pdbfixerwrapper module
- ProtoCaller.Wrappers.rdkitwrapper module