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d2d87909de
* support read-only access to cstates from python * expose GetBrackets * expose getAttachPoints too remove vestigial SubstanceGroupCState_VECT * backup * backup * basics working * backup * add label_mol_abbreviations * fix a bug in the chirality handling * add linkers, needs more testing * add another peptide test * sanitize results by default * just need rings * getting started with the C++ form of abbreviations * a bit of error handling * add findApplicableMatches * actually apply the abbreviations * make the getDefault functions more efficient * add labeling (creating s groups) * docs * basic python wrappers (maybe this is enough?) * add _displayLabel and _displayLabelW support to MolDraw2D update the docs for that * use displayLabel props * add more default abbrevs * change default linker defns add parseLinkers convenience function * make sure attachment point atoms aren't aromatic * change the color of dummies to be darker gray * remove python implementation * support abbreviations in the java wrappers * add abbreviations to the csharp wrappers * add abbreviations to the js wrappers * add molParity to the list of atom props not written to CXSMILES * support condensing SUP substance groups * add that to the python wrappers * Update testAbbreviations.py * clear ring info if we added it * document that the molecules with abbreviations removed have not been sanitized
To build on Windows:
====================
Since cmake doesn't know anything about C#, there's an unfortunate
manual step involved in this.
- Make sure that the cmake configuration variable
RDK_BUILD_SWIG_CSHARP_WRAPPER is set to ON.
- Run cmake to generate the solution file and open it in Visual
Studio.
- Select the option to add an existing project and add
$RDBASE/Code/JavaWrappers/csharp_wrapper/RDKit2DotNet.csproj
- Right click on the added project (named RDKit2DotNet) and add a
dependency to RDKFuncs (this is the project that creates the C++
dll that the C# project needs)
- Build the RDKit2DotNet project.
Your bin directory
($RDBASE/Code/JavaWrappers/csharp_wrapper/bin/Release if you did a
release build) now contains two DLLs:
- RDKFuncs.dll is the C++ dll containing the RDKit functionality
- RDKit2DotNet.dll contains the C# wrapper.
To use the wrappers in your own projects, you should copy both dlls
into your project directory and add a reference to RDKit2DotNet.dll
The directory RDKitCSharpTest contains a sample test project and some
code that makes very basic use of the wrapper functionality.
To build on a linux system with mono installed:
==============================================
- Make sure that the cmake configuration variable
RDK_BUILD_SWIG_CSHARP_WRAPPER is set to ON.
- Run cmake and then do "make install"
This will create, in this directory, two files:
- libRDKFuncs.{so,dynlib} (name depends on OS): the C++ dll
containing the RDKit functionality
- RDKit2DotNet.dll contains the C# wrapper.
Build and run the test code:
-------------------------------
gmcs -out:test.exe -addmodule:./RDKit2DotNet.dll test.cs
mono test.exe