Search Results for "python tool"

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

Client to the PubChem Tool (PCT), The Power User Gateway (PUG). Written in Python and developed for use with Linux.

BETR-Research (BETRS) is a modelling framework to create spatially resolved multimedia models for the environmental fate- and transport of chemical contaminants. It is intended to serve the research community and can be used as a teaching tool.

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. The process isn't completely automatic, but I also believe that it shouldn't be to avoid stuff-ups -- however, the amount of manual editing is kept to a minimum. ...

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.

A tool for visualization, classification, and quantification of three-dimensional secondary ion mass spectrometry data.

A tool to calculate atoms exposition to a probe in a three dimensional molecule structure.