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samoturk 9788275143 Travis build status
2014-12-29 14:31:37 +01:00
Code
fix problem with Atom->needsUpdatePropertyCache() and noImplicit
2014-12-29 08:00:40 +00:00
Contrib
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Data
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Docs
Merge pull request #372 from sriniker/TorsionFingerprints
2014-11-04 17:11:26 -05:00
External
first pass
2014-11-13 06:23:46 +01:00
Projects
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
rdkit
Added WriteSDF function to PandasTools
2014-12-23 09:14:49 +01:00
Regress
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Scripts
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Web/RDExtras
initial import
2006-05-06 22:20:08 +00:00
.travis.yml
add avalontools testing to the travis script
2014-11-21 17:36:25 +01:00
CMakeLists.txt
Find Python Library corresponding to PYTHON_EXECUTABLE
2014-11-07 13:38:53 -05:00
INSTALL
docs update
2013-07-05 04:55:38 +02:00
license.txt
moving license.txt back, that move was not such a good idea
2014-12-20 10:23:04 +01:00
rdkit-config-version.cmake.in
merge in Riccardo Vianello's changes to make it easier to build c++ programs using the RDKit with cmake
2011-08-07 16:34:42 +00:00
rdkit-config.cmake.in
merge in Riccardo Vianello's changes to make it easier to build c++ programs using the RDKit with cmake
2011-08-07 16:34:42 +00:00
README
Update README
2014-12-20 07:48:18 +01:00
README.md
Travis build status
2014-12-29 14:31:37 +01:00
ReleaseNotes.txt
update release notes
2014-12-13 06:21:38 +01:00

README.md

RDKit

Build status

RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

Web presence

Code

Community

Materials from user group meetings

Documentation

Available on RDKit page and in Docs folder on GitHub

Installation

Installation instructions are available in Docs/Book/Install.rst.

License

Code released under the BSD license.

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c-plus-pluscheminformaticspythonrdkit
Readme 380 MiB
Languages
C++ 69.6%
Python 15.3%
PLSQL 3.6%
CMake 2.8%
C 2.5%
Other 6.1%