Although tremendous effort has been put into synthetic libraries, most drugs on the market
are still natural compounds or derivatives thereof. There are encyclopaedias of natural …

The Blue Obelisk Movement (http://www. blueobelisk. org/) is the name used by a diverse
Internet group promoting reusable chemistry via open source software development …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public chemical database that
serves scientific communities as well as the general public. This database collects chemical …

ChemDraw is the “industry standard” chemical drawing package, as evidenced by the fact
that ACS journals refer to ChemDraw in the instructions to authors for the preparation of …

ChemMine Tools is an online service for small molecule data analysis. It provides a web
interface to a set of cheminformatics and data mining tools that are useful for various …

Background Many computational chemistry analyses require the generation of conformers,
either on-the-fly, or in advance. We present Confab, an open source command-line …

Chemical structure databases contain machine-readable representations of traditional
chemical structure diagrams of molecules or their atomic coordinates: these are normally …

Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for
cheminformatics and across a wide range of molecular modeling. Consequently, developing …

MayaChemTools is a growing collection of Perl scripts, modules, and classes to support a
variety of computational drug discovery needs, such as manipulation and analysis of data …

fconv is a program intended for parsing and manipulating multiple aspects and properties of
molecular data. Up to now, it has been developed and extensively tested for 3 years. It has …