Search Results for "note 5"

bruread is a program to read and display NMR data in the Bruker XWIN-NMR format. The program has a command-line interface and a graphic display based on gnuplot. - Note that this is only an NMR spectrum *viewer*, not a full-fledged data evaluation suite

A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and...

An open source code for the analysis of electronic excited states: Natural Transition Orbitals; Detachment and Attachment Density Matrices; Quantum Chemical Charge-Transfer Descriptors. The code is intended to postprocess Gaussian 03 and 09 outputs. Important Note: A new release with better compilation option has been released on November the 9th 2015. We strongly advise to use this one since the previous option may have led to some unexpected bugs.

A set of tools (in Java) for working with next generation sequencing data in the SAM/BAM format. Note that development has moved to GitHub at https://github.com/broadinstitute/picard and support is available on the GATK forum at http://gatkforums.broadinstitute.org/categories/ask-the-team

TrajLab (which stands for TRAJectory LABoratory) consists of two sets of MATLAB program packages. While subproject MolDynSim deals with generation of molecular trajectories (and other aspects of molecular simulation), subproject MetaStable is dedicated to the analysis of molecular trajectories by detecting metastable conformations (as well as other analysis techniques). Note that each of the two sub-projects has its own SVN repository, wiki, tracker, etc: Probably TrajLab is the first...