Search Results for "can" - Page 2
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Showing 38 open source projects for "can"
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nwbas2ecce
nwbas2ecce converts nwchem basis set files to the ECCE format
The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series. nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool. -
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pyisocalc
Isotopic pattern calculator in python 2.x
This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib. -
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convert2orcazmatrix
Python script that converts regular zmatrix to orca-zmatrix format.
Since I use GUI tools which only save the molecules to regular zmatrix format. I created a script that would convert the regular format to the special orca format. It is written in python and can be used like this. usage: convert2orcazmatrix.py [-h] -i INPUTFILE [-o OUTPUTFILE] -
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NLOPredict is a nonlinear optical prediction and data analysis tool. Nonlinear optical measurements can yield information about the structure of crystals, and orientation of molecules at surfaces and interfaces.
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UPDATE: The latest version of NNScore1 can be found here: http://git.durrantlab.com/jdurrant/nnscore1 The latest version of NNScore2 can be found here: http://git.durrantlab.com/jdurrant/nnscore2 ================ NNScore is a scoring function for characterizing the potency of receptor-ligand complexes. It is based on neural networks, computational models that simulate the microscopic organization of the brain.
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PyMOL Plugins aims to provide many plugins for the PyMOL software. You can find further informations about PyMOL on this website: http://www.pymol.org/
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Metmask has moved to github http://github.com/hredestig/metmask Metmask is a tool written in python for managing chemical identifiers for metabolomics experiments. It can incorporate identifiers from local textfiles, several online databases, query PubChem and record all found associations in a local sqlite database.
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This software can be used to calculate thermochemical and kinetic quantities like, enthalpy, entropy, heat capacity and transition state theory rate constants from spectroscopic/quantum data.
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...The CLI works fine, but the PyGTK version still needs some work...The interface is designed and it starts up, but some of the callbacks still need to be implemented. Let me know if you can help.
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IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be
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easy to use sepctrography software. allow to display spectrography curves, and to overlay severals curves. you can create firste or second derivatives from the curves, or place marks to identify peaks. finals drawings can be saved as png or pdf files.
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ABE is a small, fast and convenient program for visualizing and modeling experimental bioassay data. The data can be modeled using either polynomials or a more specific four-parameter model based upon the standard, sigmoidal dose-response curve.
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this is a small project which provides several mathematical function useful for a chemist or somebody working with mass specs. The goal is to provide several cuda and c based functions which can be easily accessed using java, groovy and python.