TorsionPreferences.h
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//
// Copyright (C) 2015 Sereina Riniker
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef _RD_TORSIONPREFERENCES_H_
#define _RD_TORSIONPREFERENCES_H_
namespace RDKit {
class ROMol;
}
namespace ForceFields {
namespace CrystalFF {
//! Get the experimental torsional angles in a molecule
void getExperimentalTorsions(
const RDKit::ROMol &mol, std::vector<std::vector<int> > &expTorsionAtoms,
std::vector<std::pair<std::vector<int>, std::vector<double> > > &
expTorsionAngles,
std::vector<std::vector<int> > &improperAtoms, bool useExpTorsions = false,
bool useBasicKnowledge = false, bool verbose = false);
}
}
#endif
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
ForceFields::CrystalFF::getExperimentalTorsions
void getExperimentalTorsions(const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, bool verbose=false)
Get the experimental torsional angles in a molecule.
ForceFields
Definition: TorsionAngleM6.h:23
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28