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Related Concept Videos

Chemistry of the Cell02:58

Chemistry of the Cell

The cell is chemically composed of water, organic molecules and inorganic ions.
Water
The polarity of the water molecule and its resulting hydrogen bonding makes water a unique substance with special properties that are intimately tied to the processes of life. Life originally evolved in an aqueous environment, and most of an organism’s cellular chemistry and metabolism occur inside the aqueous contents of the cell’s cytoplasm. Special properties of water are its high heat capacity and heat of...
Chemistry of the Cell02:58

Chemistry of the Cell

The cell is chemically composed of water, organic molecules and inorganic ions.
Water
The polarity of the water molecule and its resulting hydrogen bonding makes water a unique substance with special properties that are intimately tied to the processes of life. Life originally evolved in an aqueous environment, and most of an organism’s cellular chemistry and metabolism occur inside the aqueous contents of the cell’s cytoplasm. Special properties of water are its high heat capacity and heat of...
Chemical Reactions02:26

Chemical Reactions

A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts. However, in...
Chemical Reactions01:19

Chemical Reactions

A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them into different...
What is Organic Chemistry?02:17

What is Organic Chemistry?

Organic chemistry is the study of compounds of carbon called organic compounds. Organic compounds either originate from living organisms or are synthesized by chemists. A defining trait of these compounds is the presence of carbon as the principal element, which is bonded to other carbon atoms and other elements such as hydrogen, oxygen, nitrogen, and sulfur. The existence of a wide array of organic molecules is a consequence of carbon atoms’ ability to form up to four strong bonds to other...
Limitations of Friedel–Crafts Reactions01:26

Limitations of Friedel–Crafts Reactions

Several restrictions limit the use of Friedel–Crafts reactions. First, the halogen in the alkyl halide must be attached to an sp3-hybridized carbon for the Friedel–Crafts reactions to occur. Vinyl or aryl halides do not react since the carbocations formed are unstable under the reaction conditions. Second, Friedel–Crafts alkylation is susceptible to carbocation rearrangement, and the major products obtained have a rearranged carbon skeleton. In contrast, the acylium ion is stabilized by...

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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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chemf: A purely functional chemistry toolkit.

Stefan Höck1, Rainer Riedl

  • 1Institute of Chemistry and Biological Chemistry, ZHAW Zurich University of Applied Sciences, Einsiedlerstrasse 31, 8820 Wädenswil, Switzerland. rainer.riedl@zhaw.ch.

Journal of Cheminformatics
|December 21, 2012
PubMed
Summary

This study introduces a functional programming toolkit for chemistry, enhancing molecular graph data structures and algorithms. The toolkit offers improved safety and performance for parallel applications like drug design.

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Area of Science:

  • Computational Chemistry
  • Software Engineering

Background:

  • Functional programming offers advantages like referential transparency and immutability, beneficial for complex software.
  • These paradigms are underutilized in chemistry-related software development.

Purpose of the Study:

  • To develop a chemistry toolkit using functional programming paradigms.
  • To demonstrate the benefits of functional programming for molecular data structures and algorithms.

Main Methods:

  • Implemented immutable data structures for molecular graphs.
  • Developed algorithms for molecular properties and a SMILES parser.
  • Utilized Scala, a multi-paradigm language with strong functional support.

Main Results:

  • Presented initial results of functional programming in chemistry.
  • Showcased functional approaches to input validation, error handling, bulk operations, and parallelization.
  • Analyzed and improved algorithm performance, comparing with existing toolkits.

Conclusions:

  • Successfully developed initial components for a purely functional chemistry toolkit.
  • Achieved high performance and inherent thread safety for parallel applications.
  • Enhanced code reliability and programmer productivity through Scala's type-safety.