BALL
1.5.0
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#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>
Public Types | |
enum | TypeAssignment { ASSIGNMENT__ELDRIDGE , ASSIGNMENT__FRESNO } |
enum | FresnoType { UNKNOWN , LIPOPHILIC , HBOND_DONOR , HBOND_ACCEPTOR_DONOR , HBOND_ACCEPTOR , HBOND_HYDROGEN , POLAR , METAL } |
Public Member Functions | |
FresnoTypes (AtomContainer *system) | |
virtual | ~FresnoTypes () |
virtual bool | setup () |
const HashMap< const Atom *, Size > * | getTypeMap () const |
Definition at line 15 of file fresnoTypes.h.
Enumerator | |
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UNKNOWN | Unknown type. |
LIPOPHILIC | Lipophilic atom. Defined as: \begin{itemize} \item chlorine, bromine and iodine atoms which are not ions \item sulphurs which are not acceptor or polar \item carbons which are not polar \end{itemize} |
HBOND_DONOR | H-bond donor atom. Defined as: \begin{itemize} \item nitrogens with hydrogens attached \item hydrogens attached to oxygon or nitrogen \end{itemize} |
HBOND_ACCEPTOR_DONOR | H-bond donor/acceptor atom. Defined as: \begin{itemize} \item oxygens attached to hydrogen atoms \item imine nitrogen (i. e. C = NH nitrogen) \end{itemize} |
HBOND_ACCEPTOR | H-bond acceptor atom. Defined as: \begin{itemize} \item oxygenz not attached to hydrogen \item nitrogens with no hydrogens attached and one ore two bonds \item halogens which are ions \item sulphurs wiht only one connection \end{itemize} |
HBOND_HYDROGEN | H-bond hydrogen. |
POLAR | Polar (non H-bonding) atoms. Defined as: \begin{itemize} \item nitrogens with no hydrogens attached and more than two bonds \item phosphorus \item sulphurs attached to one or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) \item carbons attached to two or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) \item carbons in nitriles or carbonyls \item nitrogens with no hydrogens and four binds \item flourine atoms \end{itemize} |
METAL | Metal atoms. |
Definition at line 33 of file fresnoTypes.h.
Enumerator | |
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ASSIGNMENT__ELDRIDGE | |
ASSIGNMENT__FRESNO |
Definition at line 20 of file fresnoTypes.h.
BALL::FresnoTypes::FresnoTypes | ( | AtomContainer * | system | ) |
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inlinevirtual |
Definition at line 106 of file fresnoTypes.h.
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virtual |