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The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
A full edition was published in 1979, [1] an abridged and updated version of which was published in 1993 as A Guide to IUPAC Nomenclature of Organic Compounds. [2] Both of these are now out-of-print in their paper versions, but are available free of charge in electronic versions.
MDL introduced specifications for chemical file formats, including the molfile (.mol), and structure/data file (.sdf) which were subsequently placed in the public domain and have become standards for representing structures in 2-D drawings and for transferring such information with associated data, for example identifiers, chemical names and substance properties.
The Molecular Operating Environment was developed by the Chemical Computing Group under the supervision of President/CEO Paul Labute. [3] Founded in 1994 [4] and based in Montreal, Quebec, Canada, this private company is dedicated to developing computation software that will challenge, revolutionize, and aid in the scientific methodology.
Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger . The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called ...
Disturbed free surface of a sea, viewed from below. In physics, a free surface is the surface of a fluid that is subject to zero parallel shear stress, [1] such as the interface between two homogeneous fluids. [2] An example of two such homogeneous fluids would be a body of water (liquid) and the air in the Earth's atmosphere (gas mixture).
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Carbonyl fluoride is usually produced as a decomposition product of fluorinated hydrocarbons in the thermal decomposition thereof, for example from trifluoromethanol or tetrafluoromethane in the presence of water: