RDKit
Open-source cheminformatics and machine learning.
AtomTyper.h File Reference
#include <vector>
#include <string>

Go to the source code of this file.

Namespaces

namespace  ForceFields
namespace  ForceFields::UFF
namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


namespace  RDKit::UFF
namespace  RDKit::UFF::Tools

Typedefs

typedef std::vector< const
ForceFields::UFF::AtomicParams * > 
RDKit::UFF::AtomicParamVect

Functions

std::pair< AtomicParamVect, bool > RDKit::UFF::getAtomTypes (const ROMol &mol, const std::string &paramData="")
void RDKit::UFF::Tools::addAtomChargeFlags (const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch=true)
std::string RDKit::UFF::Tools::getAtomLabel (const Atom *atom)
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