Open source toolkit for cheminformatics
|||(1, 2, 3, 4) These implementations are functional but are not necessarily the best, fastest, or most complete.|
|||Contribution from Andrew Dalke|
|||Putta, S., Eksterowicz, J., Lemmen, C. & Stanton, R. “A Novel Subshape Molecular Descriptor” Journal of Chemical Information and Computer Sciences 43:1623–35 (2003).|
|||Landrum, G., Penzotti, J. & Putta, S. “Feature-map vectors: a new class of informative descriptors for computational drug discovery” Journal of Computer-Aided Molecular Design 20:751–62 (2006).|
The Contrib directory, part of the standard RDKit distribution, includes code that has been contributed by members of the community.
LEF: Local Environment Fingerprints
Contains python source code from the publications:
Contribution from Anna Vulpetti
Contains a set of pharmacophoric feature definitions as well as code for finding molecular frameworks.
Contribution from Markus Kossner
PBF: Plane of best fit
Contains C++ source code and sample data from the publication:
Contribution from Nicholas Firth
mmpa: Matched molecular pairs
Python source and sample data for an implementation of the matched-molecular pair algorithm described in the publication:
Hussain, J., & Rea, C. “Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets.” Journal of chemical information and modeling 50 339-348 (2010). http://dx.doi.org/10.1021/ci900450m
Includes a fragment indexing algorithm from the publication:
Wagener, M., & Lommerse, J. P. “The quest for bioisosteric replacements.” Journal of chemical information and modeling 46 677-685 (2006).
Contribution from Jameed Hussain.
This document is copyright (C) 2013 by Greg Landrum
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The intent of this license is similar to that of the RDKit itself. In simple words: “Do whatever you want with it, but please give us some credit.”