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 …

The concept of chemical space is a cornerstone in chemoinformatics, and it has broad
conceptual and practical applicability in many areas of chemistry, including drug design and …

Background Scientists have long been driven by the desire to describe, organize, classify,
and compare objects using taxonomies and/or ontologies. In contrast to biology, geology …

If you need a good entry point to a given topic, you can of course expect to find it somewhere
in the Internet, but how do you find it? Traditionally, people prefer a library, or even better …

The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …

In recent years there has been a dramatic increase in the number of freely accessible online
databases serving the chemistry community. The internet provides chemistry data that can …

Natural products have a significant role in drug discovery. Natural products have distinctive
chemical structures that have contributed to identifying and developing drugs for different …

We describe principal features of the newly released version, NBO 6.0, of the natural bond
orbital analysis program, that provides novel “link‐free” interactivity with host electronic …

Ever-larger structure—activity datasets are motivating the need for ways of rapidly finding
and validating interesting structure—activity patterns. Patterns among chemical and …

We have produced an open source, freely available, algorithm (Open Parser for Systematic
IUPAC Nomenclature, OPSIN) that interprets the majority of organic chemical nomenclature …