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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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 2007-2022 IMP Inventors. All rights reserved.

Definition in file mol2.h.