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Chemistry Algorithms scripts

Fityk

... variouse optimization methods (standard Marquardt least-square algorithm, Genetic Algorithms, Nelder-Mead simplex), equality constraints, modelling error of x coordinate of points (eg. zero-shift of instrument), handling series of datasets, automation of common tasks with scripts, and more. Requirements: · GTK+ · wxGTK ...
C/C++
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The Python Macromolecular Library

The Python Macromolecular Library (mmLib) is a software toolkit and library of routines for the analysis and manipulation of macromolecular structural models, implemented in the Python programming language. It is accessed via a layered, object-oriented application programming interface, and provides a range of useful software components for parsing mmCIF, and PDB ...
Python
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Python Laboratory Operations Toolkit

This package is a loosely defined collection of tools for application of Python in a laboratory environment. It consists of pure python protocol drivers for various useful devices, including: National Instrument DSTP protocol to interface Python to LabVIEW VXI-11 protocol, to allow python to talk to a host of GPIB-like instruments ...
Python
Python Laboratory Operations Toolkit downloadDownload

Clean implementation for Ordered Dictionary

This script allows you to record the order in which items are added. This implementation uses much less code than the others by extending not well-known class DictMixin. ...
Python
Clean implementation for Ordered Dictionary downloadDownload

Automated swigging for creating C shared modules

This script contains a simple python function to automate using the swig process for creating C modules for use inside Python. ...
Python
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Readable switch construction

Python's lack of a 'switch' statement has garnered much discussion and even a PEP. The most popular substitute uses dictionaries to map cases to functions, which requires lots of defs or lambdas. While the approach shown in this script may be O(n) for cases, it aims to duplicate C's original 'switch' functionality ...
Python
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PyCrash

PyCrash is a Run-Time Exception Dumper which handles uncaught exceptions during the execution of Python programs and collects information about the program context. PyCrash can be very useful in report bug information, because the programmer can easily analyse the program execution context of the crashed application. PyCrash provides you following informations: ...
Python
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Named Tuples

This script allows you a fast, lightweight attribute-style access to tuples. It contains a function that returns a new subclass of tuple with named fields. The principal features are: - Easy to type/read/modify function signature: NamedTuple('Person', 'name age sex height nationality')  - C-speed attribute lookup using property and itemgetter. - No ...
Python
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Python symbols

Python symbols is a toy module that shows a way to define symbols inside functions, using a decorator. ...
Python
Python symbols downloadDownload

Load data in browser without using temp files

This script displays the html files in the default web browser without creating a temp file. It instantiates a trivial http server and calls webbrowser.open with a URL to retrieve html from that server. ...
Python
Load data in browser without using temp files downloadDownload

Chemistry Algorithms scripts download notice

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Using warez version or not proper chemistry algorithms script install is risk. Download links are directly from our mirrors or publisher's website, chemistry algorithms torrent files or shared files from free file sharing and free upload services, including Rapidshare, HellShare, HotFile, FileServe, MegaUpload, YouSendIt, Letitbit, DropSend, MediaMax, LeapFile, MyOtherDrive or MediaFire, are not allowed!

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