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Solvent Selection Tool ACS Green Chemistry Institute: Solvents Principal components analysis of physical properties curated "Solvent Selection Tool". 272 [11] SPRESI web: InfoChem Gesellschaft für chemische Information mbH organic molecules and reactions organic structures from literature "SPRESI". 5,800,000 SpringerMaterials Springer: solid ...
Software tools for molecular design-Tinker-OpenMM [6] Software tools for molecular design-Tinker-HP [7] Proprietary, gratis Washington University: UCSF Chimera: Yes Yes Yes No No No No No No Visually appealing viewer, amino acid rotamers and other building, includes Antechamber and MMTK, Ambertools plugins in development. Proprietary, free ...
Read and save structures in various chemistry file formats. Determine if one structure is a substructure of another (substructure matching). Determine if two structures are equal (exact matching). Identification of substructures common to structures in a set (maximal common substructure, MCS). Disassemble molecules, splitting into fragments.
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
The two halves of each bond are coloured according to the element of the atom at that end of the bond, allowing chemical structure and identity to be visualised in a manner familiar to most chemists. Coot can also display electron density, which is the result of structure determination experiments such as X-ray crystallography and EM ...
ChemMantis, [14] the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an ...
A notable molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts. OpenBabel import of files, input generation for multiple computational chemistry packages, X-ray crystallography , and biomolecules .