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The Chemistry Development Kit
T
Analyzed about 15 hours ago
The Chemistry Development Kit (CDK) is a library of Java classes for chemo-, bioinformatics, computational chemistry, and chemometrics. It provides important algorithms like substructure search, SMILES, Gasteiger charges, QSAR descriptor calculation, 3D structure generation, 2D layout and rendering, many IO formats, atom typing, and more.
Licenses:
lgpl
Bioclipse
Analyzed 4 months ago
The Bioclipse project is aimed at creating a Java-based, open source, visual platform for chemo- and bioinformatics based on the Eclipse Rich Client Platform (RCP). Bioclipse, as any RCP application, is based on a plugin architecture that inherits basic functionality and visual interfaces from
Licenses:
eclipse
Blue Obelisk
B
Analyzed about 7 hours ago
The Internet has brought together a group of chemists/programmers/informaticians who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have to work with. They share a belief in the concepts of Open Source, Open Standards and Open Data
Licenses:
gpl, lgpl, mit
JaCuda
J
Analyzed about 12 hours ago
JaCuda is a small project which provides several mathematical function useful for a chemist or somebody working with mass specs.
These functions will be executed using a cuda compatible gpu or if none is available it will fall back to the c++ implementation. If this is also not possible we will
RDKit
R
Analyzed about 12 hours ago
A collection of cheminformatics and machine-learning software written in C++ and Python.
Licenses:
BSD-3-Clause, gpl
OpenChrom
Analyzed about 3 hours ago
OpenChrom offers an open source alternative to the ChemStation from Agilent Technologies to analyze mass spectrometric chromatographic data. Its focus is to handle data files from different LC/MS, GC/MS systems and vendors such as (*.D) chromatograms from Agilent, Finnigan ITS40 (*.ms) and ITDS
Licenses:
eclipse
ChemClipse
C
Analyzed about 16 hours ago
Provide the chemical world with a frontend for entering and managing chemical data. This frontend will be made with the Eclipse Rich Client Platform. Additionally a Server component will be developed for storing and retrieving the data.
Licenses:
eclipse
Kekule.js
K
Analyzed about 23 hours ago
A web based chemoinformatics library written in JavsScript.
Licenses:
No declared licenses
Toxtree (Toxic Hazard Estimation )
Analyzed 2 days ago
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