MTK++ Latest version: 0.2.0

Todo List
File DivConInterface.h
include dcParser ...
File mmPotential.h
Use templates in MM Library
Member MTKpp::connections::assignBonds ()
Figure out how to set bond types, stereo, and topology.
Member MTKpp::gaSelection::__rouletteWheel ()
implement
Member MTKpp::gaSelection::__tournament ()
implement
Member MTKpp::gaSelection::__truncation ()
implement
Member MTKpp::gaussianParser::Write (const std::string &o, collection *c, const int &molID)
Write function
Member MTKpp::gaussianParser::Write (const std::string &o, molecule *m)
Write function
Member MTKpp::gaussianParser::Write (const std::string &o, molecule *m, std::vector< vector3d > &coordinates)
Write function
Class MTKpp::ligProtonate
Definition of Hydrogen Bond Donors and Acceptor The perception of hydrogen bond donors and acceptors is performed in two steps: 1. A simple default rule is applied to determine the donors and acceptors. 2. Then, a list of exceptions to the default rules is applied. Default Rule
  • Any nitrogen or oxygen atom with at least one pair of free electrons is considered as an acceptor.
  • Any hydrogen atom that is bonded to a nitrogen or oxygen atom is considered as a donor. Exceptions
  • The nitrogen atoms of amides, sulfonamides, and equivalent structures are not considered as acceptors.
  • Only one nitrogen atom of guanidines, amidines, and equivalent groups is considered as an acceptor.
  • The nitrogen atoms of aromatic amines are not considered as acceptors.
  • The nitrogen atoms of five-membered aromatic rings like pyrrole are not considered as acceptors.
  • The sulfur atoms of thiocarbonyl compounds are considered as acceptors.
Member MTKpp::molecule::getRotatableBonds ()
Definition of Rotatable Bonds A bond is considered as being rotatable, if:
  • it is not in a ring, or if it is in a ring larger than 8 --- done
  • it is a single or a triple bond --- only single bond
  • none of the two atoms is terminal --- done
  • it is not adjacent to a triple bond ----
  • it is not an amide, amidine, guanidine bond ---
Member MTKpp::pharmacophore::generateCorrMatrix (unsigned int nFeaturesA, unsigned int nFeaturesB, std::vector< std::string > featureLabelsA, std::vector< std::string > featureLabelsB, int crpdeMatrix[])
determine the doxygen error here

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