OpenStructure
Data Structures | Namespaces | Functions
molck.hh File Reference
#include <string>
#include <ost/mol/entity_handle.hh>
#include <ost/conop/compound_lib.hh>

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Data Structures

struct  MolckSettings
 

Namespaces

 ost
 
 ost::mol
 
 ost::mol::alg
 

Functions

void MapNonStandardResidues (ost::mol::EntityHandle &ent, ost::conop::CompoundLibPtr lib, bool reprocess=true)
 
void RemoveAtoms (ost::mol::EntityHandle &ent, ost::conop::CompoundLibPtr lib, bool rm_unk_atoms, bool rm_non_std, bool rm_hyd_atoms, bool rm_oxt_atoms, bool rm_zero_occ_atoms, bool colored=true, bool reprocess=true)
 
void CleanUpElementColumn (ost::mol::EntityHandle &ent, ost::conop::CompoundLibPtr lib)
 
void Molck (ost::mol::EntityHandle &ent, ost::conop::CompoundLibPtr lib, const MolckSettings &settings, bool prune=true)