this is for holding javascript data
David Koes edited subsection_Toolkits_Table_ref_chemtool__.tex
about 8 years ago
Commit id: f6adb8c93c76fa805c81086967693e6dddb0a517
deletions | additions
diff --git a/subsection_Toolkits_Table_ref_chemtool__.tex b/subsection_Toolkits_Table_ref_chemtool__.tex
index eb62af3..524cb56 100644
--- a/subsection_Toolkits_Table_ref_chemtool__.tex
+++ b/subsection_Toolkits_Table_ref_chemtool__.tex
...
Pybel \cite{pybel} provides the full functionality of Open Babel, but common routines are provided in a simplified, more `pythonic' interface.
rcdk \cite{guha2007chemical} provides an R interface to the CDK and working with fingerprints.
RDKit is a substantial cheminformatics toolkit written in C++ with Python, Java and C\# bindings. Its capabilities include file handling, manipulation of molecular data, chemical reactions, substantial support for fingerprinting, substructure and similarity search, 3D conformer generation, property determination, force field support, shape-based alignment and screening, and integration with PyMOL, KNIME, and PostgreSQL.
rubabel \cite{Smith_2013} is similar to Pybel in that it provides a native Ruby interface to Open Babel.