mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
82 lines
3.0 KiB
OpenEdge ABL
82 lines
3.0 KiB
OpenEdge ABL
/*
|
|
* $Id: Bond.i 2519 2013-05-17 03:01:18Z glandrum $
|
|
*
|
|
* 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.
|
|
*/
|
|
|
|
%include "std_string.i"
|
|
%include "std_vector.i"
|
|
%include "std_map.i"
|
|
%include "std_pair.i"
|
|
|
|
%{
|
|
#include <RDGeneral/types.h>
|
|
#include <GraphMol/Bond.h>
|
|
#include <GraphMol/FileParsers/MolFileStereochem.h>
|
|
%}
|
|
|
|
%ignore RDKit::Bond::getValenceContrib(const Atom *) const;
|
|
%ignore RDKit::Bond::Match(const Bond *) const;
|
|
%ignore RDKit::Bond::setBeginAtom(Atom *at);
|
|
%ignore RDKit::Bond::setEndAtom(Atom *at);
|
|
|
|
%include <GraphMol/Bond.h>
|
|
|
|
%extend RDKit::Bond {
|
|
std::string getProp(const std::string key){
|
|
std::string res;
|
|
($self)->getProp(key, res);
|
|
return res;
|
|
}
|
|
|
|
/* Methods from MolFileStereoChem.h */
|
|
Bond::BondDir DetermineBondWedgeState(const RDKit::INT_MAP_INT &wedgeBonds,
|
|
const RDKit::Conformer *conf) {
|
|
RDKit::DetermineBondWedgeState(($self), wedgeBonds, conf);
|
|
}
|
|
|
|
/* Based on corresponding methods in Atom.i */
|
|
bool IsInRing(){
|
|
if(!($self)->getOwningMol().getRingInfo()->isInitialized()){
|
|
RDKit::MolOps::findSSSR(($self)->getOwningMol());
|
|
}
|
|
return ($self)->getOwningMol().getRingInfo()->numBondRings(($self)->getIdx())!=0;
|
|
}
|
|
|
|
bool IsInRingSize(int size){
|
|
if(!($self)->getOwningMol().getRingInfo()->isInitialized()){
|
|
RDKit::MolOps::findSSSR(($self)->getOwningMol());
|
|
}
|
|
return ($self)->getOwningMol().getRingInfo()->isBondInRingOfSize(($self)->getIdx(),size);
|
|
}
|
|
|
|
}
|
|
|