BALL::FresnoTypes Class Reference
#include <BALL/SCORING/TYPES/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 (ScoringComponent &sc) | |
| virtual bool | setup () |
Member Enumeration Documentation
- Enumerator:
UNKNOWN Unknown type.
LIPOPHILIC Lipophilic atom. Defined as: {itemize} chlorine, bromine and iodine atoms which are not ions sulphurs which are not acceptor or polar carbons which are not polar {itemize}
HBOND_DONOR H-bond donor atom. Defined as: {itemize} nitrogens with hydrogens attached hydrogens attached to oxygon or nitrogen {itemize}
HBOND_ACCEPTOR_DONOR H-bond donor/acceptor atom. Defined as: {itemize} oxygens attached to hydrogen atoms imine nitrogen (i. e. C=NH nitrogen) {itemize}
HBOND_ACCEPTOR H-bond acceptor atom. Defined as: {itemize} oxygenz not attached to hydrogen nitrogens with no hydrogens attached and one ore two bonds halogens which are ions sulphurs wiht only one connection {itemize}
HBOND_HYDROGEN H-bond hydrogen.
POLAR Polar (non H-bonding) atoms. Defined as: {itemize} nitrogens with no hydrogens attached and more than two bonds phosphorus sulphurs attached to one or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) carbons attached to two or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) carbons in nitriles or carbonyls nitrogens with no hydrogens and four binds flourine atoms {itemize}
METAL Metal atoms.
Constructor & Destructor Documentation
| BALL::FresnoTypes::FresnoTypes | ( | ScoringComponent & | sc | ) |
Member Function Documentation
| virtual bool BALL::FresnoTypes::setup | ( | ) | [virtual] |
Reimplemented from BALL::ScoringTypes.