The idea here is to use the mapping generated from the ligands to
generate mae's for the complex. If we keep the dummy receptor ct as the
first ct we can run both legs using the solvent.msj
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__init__(self,
proteins)
Takes a ligand fragment cut from protein |
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| get_root_name(self,
lig_mae) |
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| generate_mae(self,
lig_mae) |
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| get_protein_pairs(self,
lig1,
lig2) |
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| tag_protein(self,
lig,
prot) |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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