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/*
* $Id$
*
* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are
* met:
*
* * Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* * Redistributions in binary form must reproduce the above
* copyright notice, this list of conditions and the following
* disclaimer in the documentation and/or other materials provided
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
%typemap(javaimports) RDKit::PeriodicTable "
/**
singleton class for retrieving information about atoms
<p>
Use the singleton like this:
<p>
const PeriodicTable *tbl = PeriodicTable::getTable();
tbl->getAtomicWeight(6); // get atomic weight for Carbon
tbl->getAtomicWeight('C'); // get atomic weight for Carbon
*/"
%javamethodmodifiers RDKit::PeriodicTable::getAtomicWeight ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getAtomicWeight ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getDefaultValence ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getDefaultValence ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getNouterElecs ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getNouterElecs ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getRb0 ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getRb0 ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getRcovalent ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getRcovalent ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getRvdw ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getRvdw ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getValenceList ( char * elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getValenceList ( const std::string & elementSymbol ) const "
/**
<p>
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::getValenceList ( UINT atomicNumber ) const "
/**
<p>
<p>
@return
a vector of all stable valences. For atoms where we really don't have any idea what a reasonable maximum valence is (like transition metals), the vector ends with -1
1
*/
public";
%javamethodmodifiers RDKit::PeriodicTable::moreElectroNegative ( UINT anum1, UINT anum2 ) const "
/**
<p>
convenience function to determine which atom is more electronegative
<p>
check if atom with atomic number anum1 is more electronegative than the one with anum2 this is rather lame but here is how we do it
<p>
* the atom with the higher number of outer shell electrons is considered more electronegative
* if the # of outer shell elecs are the same the atom with the lower atomic weight is more electronegative
<p>
*/
public";
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