Chemdoodle citatioon software license#
Chemdoodle citatioon code#

Its capabilities include support for reading and writing a variety of chemical formats, descriptor and fingerprint calculation, force field calculations, substructure search, and structure generation.Д¬hem** f is a minimal cheminformatics toolkit written in the functional language Scala.Д¬hemfp is a high-performance library with a Python interface for generating and searching for molecular fingerprints.Д¬hemkit is a C++ cheminformatics toolkit that includes support for visualization with the Qt framework and molecular modeling.Д¬hemmineR is a cheminformatics package for the R statistical programming language that is built using Open Babel. The Chemistry Development Kit (CDK) is a cheminformatics toolkit written in Java. The Biochemical Algorithms Library (BALL) provides an object-oriented C++ library for structural bioinformatics, and its capabilities include molecular mechanics, support for reading and writing a variety of file formats, protein-ligand scoring, docking, and QSAR modeling. molecular weight calculators) and those that require non-open source packages in order to function. We also omit packages that provide common and/or trivial functionality (e.g.

Chemdoodle citatioon code#

more than 10 years) where there is little evidence of any usage or packages that are referenced in the literature but for which we could not find a extant source code repository. We omit some packages with extended periods of inactivity (e.g. Minimal or no identifiable user usage within the last 18 months (fewer than 50 downloads total on SourceForge, three or fewer stars and/or forks on GitHub, or fewer than one citation a year). Moderate user usage within the last 18 months. Substantial user usage within the last 18 months (more than 20 downloads a month on average from SourceForge, more than 20 stars or forks on GitHub, more than 10 citations a year, and/or a clearly active user community as indicated by traffic on mailing lists or discussion boards).

Note that in cases where a package does not follow an open development model (i.e., source is only released with official releases) the estimate of development activity will be overly conservative. No evidence of development (changes to the source code or documentation) within the last 18 months. Note this includes all projects that were created in the last 18 months.Д®vidence of some development within the last 18 months such as a minor release or bug fixes to a development branch. a new major release, the addition of new features, or substantial refinements of existing features) within the last 18 months. Activity codes were assigned as follows: Development Activity Activity codes consist of a development activity level (alphabetical) and usage activity level (numerical).

Chemdoodle citatioon software license#

Ligand Dynamics and Free Energy CalculationsДЇor every identified software package, we report its primary URL and software license and assign it an activity code.

Please contribute edits by forking the repository and submitting a pull request. Here we maintain an updateable catalog of open source molecular modeling software, initially taken from our paper.Д®ventually we will deploy a less monolithic document with additional features (such as sorting and filtering), correct citations, and a better layout.