Batch versions of physicochemical property prediction and systematic naming software modules, suitable for working with tens of thousands of compounds at a time, are now available to run on Linux
Advanced Chemistry Development (ACD/Labs) has announced that the Batch versions of its physicochemical property prediction and systematic naming software modules, suitable for working with tens of thousands of compounds at a time with minimal operator intervention, are now available to run on the Linux platform.
The growing popularity of the Linux operating system has led to numerous requests for Linux-compatible versions of ACD/Labs software over the past year.
Antony Williams, VP and chief science officer at ACD/Labs, comments: "ACD/Labs has been providing Unix-based software for a number of years including Sun and SGI-based PhysChem and Name Batch products.
"There has been an obvious shift from Unix to Linux-based servers during the past two years, and we are happy to announce Linux support at this time.
"Based on marketplace needs we announce that SGI support has been discontinued and that Sun Solaris support will persist through the next version, version 9, and will then be discontinued".
PhysChem Batch consists of a number of modules that are available individually, or as part of a complete suite of tools for calculating the acid-base ionisation constant (pKa), octanol-water partition coefficient (logP), dissociative partition coefficient (logD), aqueous solubility as a function of pH, polar surface area, freely rotatable bonds, electronic substituent constant (s), boiling point, and a number of related properties such as Lipinski's Rule of 5, bioconcentration factor, and more.
Also available in Batch mode as part of the PhysChem offering are a number of molecular properties, including molecular weight, molar refractivity, molar volume, parachor, index of refraction, surface tension, density, dielectric constant (for hydrocarbons), polarisability, monoisotopic mass, nominal mass, and average mass.
Name Batch provides the industry's most simple and accurate way of generating systematic Iupac and Cas-type Index names for large numbers of chemical structures, says the company.
Its reverse counterpart, Name to Structure Batch, available for Window platforms, further enhances this capability by providing a means of generating structures from both the systematic and non-systematic chemical names of many general organic, biochemical, and inorganic compounds.
Batch versions of PhysChem and Name are also available for Microsoft Windows and Sun Unix-based systems.
Both Batch collections are compatible with popular third-party applications and databases, and can be integrated into an organisations' own infrastructure to provide industry-standard property prediction and nomenclature.
