sync with trunk. add inchi support to java wrapper.

This commit is contained in:
Greg Landrum
2011-06-29 04:42:05 +00:00
24 changed files with 1031 additions and 283 deletions

View File

@@ -18,6 +18,9 @@ if(WIN32)
MolAlign
Alignment
RDGeometryLib RDGeneral )
if(RDK_BUILDING_INCHI_SUPPORT)
set(RDKit_Wrapper_Libs RDInchiLib Inchi ${RDKit_Wrapper_Libs})
endif(RDK_BUILDING_INCHI_SUPPORT)
else()
set(RDKit_Wrapper_Libs
FileParsers_static SmilesParse_static
@@ -29,6 +32,11 @@ else()
MolAlign_static
Alignment_static
RDGeometryLib_static RDGeneral_static )
if(RDK_BUILDING_INCHI_SUPPORT)
set(RDKit_Wrapper_Libs RDInchiLib_static Inchi_static ${RDKit_Wrapper_Libs})
endif(RDK_BUILDING_INCHI_SUPPORT)
endif()
add_subdirectory(gmwrapper)

View File

@@ -96,6 +96,7 @@ namespace {
for(unsigned int i=0;i<slen;++i){
label+=(char)*pos++;
}
int orient=*pos++;
int width=fontSz*label.length();
int height=fontSz;
sstr<<"<svg:g transform='translate("<<xp<<","<<yp<<")'><svg:rect ";

38
Code/JavaWrappers/Inchi.i Normal file
View File

@@ -0,0 +1,38 @@
/*
* $Id: AddHs.i 122 2011-01-18 07:22:46Z bill.smith $
*
* 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 <INCHI-API/inchi.h>
%}
%include <INCHI-API/inchi.h>

View File

@@ -249,4 +249,6 @@ typedef unsigned long long int uintmax_t;
}
%include "../Descriptors.i"
#ifdef BUILD_INCHI_SUPPORT
%include "../Inchi.i"
#endif