Embed Parameters to JSON (#8977)

add function to convert embedParams to json
add catch test
add function to python wrapper
test python function
update copyright
undo formatting and cleanup
more cleanup
remove the map flag and added round trip
add bounds mat output
run clang-format

RDKit

What is it?

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

BSD license - a business friendly license for open source
Core data structures and algorithms in C++
Python 3.x wrapper generated using Boost.Python
Java and C# wrappers generated with SWIG
JavaScript (generated with emscripten) and CFFI wrappers around important functionality
2D and 3D molecular operations
Descriptor and Fingerprint generation for machine learning
Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
Cheminformatics nodes for KNIME
Contrib folder with useful community-contributed software harnessing the power of the RDKit

Installation and getting started

If you are working in Python and using conda (our recommendation), installation is super easy:

$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.

More detailed installation instructions are available in Docs/Book/Install.md.

Documentation

Available on the RDKit page and in the Docs folder on GitHub

The RDKit blog often has useful tips and tricks.

Support and Community

If you have questions, comments, or suggestions, the best places for those are:

GitHub discussions
The mailing list

If you’ve found a bug or would like to request a feature, please create an issue

We also have a LinkedIn group

We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they’ve done with the RDKit. Materials from past UGMs, which can quite useful, are also online:

License

Code released under the BSD license.