Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers.
Reference implemention of the IUPAC JCAMP-DX spectroscopy data standard.
This is a fork of the original project on sourceforge.net:
http://sourceforge.net/projects/jcamp-dx/
Claimed by
EPAM Systems
Analyzed about 10 hours ago
Miew is a high performance web tool for advanced visualization and manipulation of molecular structures.
Miew provides a full-featured set of tools for 3D visualization and editing of small molecules as well as large molecular complexes, including means to view, analyze, and modify the 3D
... [More] structure of a molecule. It works as a standalone HTML5 web application or integrates as a component into your web pages. The latest versions of WebGL-enabled desktop (Chrome, Firefox, Safari, Opera, Edge, IE11) and mobile (iOS, Android) browsers are supported. [Less]
This project supports ASTM E13.15 "Analytical Data Magement" in it's work defining an XML standard for representing, managing and interchanging analytical chemistry data.
Description
Estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules:
-Cramer rules (oral toxicity)
-Toxicity mode of action via Verhaar scheme
-Skin irritation prediction
-Eye irritation prediction
-Benigni / Bossa rulebase for
... [More] mutagenicity and carcinogenicity prediction
-START biodegradation and persistence prediction
-Structure Alerts for identification of Michael Acceptors
-Structure Alerts for skin sensitisation
-Kroes TTC Decision tree
-SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction
-Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC)
-Structural Alerts for Functional Group Identification (ISSFUNC)
Pplugin framework to incorporate different approaches. [Less]
chemkit is an open source software library for chemistry applications, particularly in the areas of cheminformatics, molecular visualization and molecular modeling.
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