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IMP Reference Guide  2.13.0
The Integrative Modeling Platform
mol2.h File Reference

Functions to read mol2s. More...

#include <IMP/atom/atom_config.h>
#include "Hierarchy.h"
#include "atom_macros.h"
#include "internal/mol2.h"
#include <IMP/Model.h>
#include <IMP/Particle.h>
#include <IMP/file.h>
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Go to the source code of this file.

Classes

class  IMP::atom::AllMol2Selector
 Read all atoms. More...
 
class  IMP::atom::Mol2Selector
 A base class for choosing which Mol2 atoms to read. More...
 
class  IMP::atom::NonHydrogenMol2Selector
 Defines a selector that will pick only non-hydrogen atoms. More...
 

Namespaces

 IMP
 Base functionality and abstract base classes for representation, scoring and sampling.
 
 IMP::atom
 Functionality for loading, creating, manipulating and scoring atomic structures.
 

Mol2 IO

IMP can also read and write Mol2 files. As with read_pdb(), selector objects are used to determine which atoms are read.

The read function produces a hierarchy containing the molecule. The write hierarchy writes all the Residue types in the hierarchy to the file.

Hierarchy IMP::atom::read_mol2 (TextInput mol2_file, Model *model, Mol2Selector *mol2sel=nullptr)
 Create a hierarchy from a Mol2 file. More...
 
void IMP::atom::write_mol2 (Hierarchy rhd, TextOutput file_name)
 Write a ligand hierarchy as a mol2 file. More...
 

Detailed Description

Functions to read mol2s.

Copyright 2007-2020 IMP Inventors. All rights reserved.

Definition in file mol2.h.