![]() The information sharing with other programs, database applications must also be many-sided. This means that the user interface of the program, which ensures the interactive two-way communication between the user and the machine, should be simple but effective. Another important point is the user-friendliness of the program. Under the Windows OS most tasks (printing, screen and printer fonts, resolution or any other system wide parameter) are maintained by Windows itself and its set-up is the determining factor. Nowadays an obvious requirement is WYSIWYG ( What You See Is What You Get). The presented drawing software applications work on the Windows or McIntosh platforms, some under Linux as well. If a precise 3D representation of the molecule is needed, its import from a modelling program or 3D data base is the most feasible arrangement, although the recent drawing packages usually contain a simple 2D → 3D converter module or add-in. The availability of different tools (the palette of fonts, arrows, lines and curves, arcs and other shapes or graphics primitives) is also of high importance. Direct 3D editing is usually not possible – 3D features of a molecule can be visualised only by using the wedged/hashed bond drawing methodology. With publication in mind aesthetics and quality come to the front, ensured by built-in templates, bonds constrained to fixed length and angles, etc. The creation of chemical structures with the conventional drawing software applications would be extremely painstaking and practically impossible. With the aid of these applications one can create professional looking articles and drawings, and a large amount of time for the rewriting, redrawing and making corrections can be spared as well. Instead, text editors like MS Word, Corel WordPerfect or Apache OpenOffice, etc. sy2), Tripos Sybyl Line Notation (.sln), Beilstein ROSDAL (.ros), XYZ Files (.The immense development of microelectronics has banished the use of a typing machine, drawing pen, Indian ink and templates. mmod), Schrödinger Maestro (.mae), Standard Molecular Data (.smd), Tripos Mol2 (.mol2. ent), RCSB Protein Data Bank Markup Language (.xml. mmcif), RCSB MacroMolecular Transmission Format (.mmtf), RCSB Protein Data Bank Files (.pdb. rd), MDL RXNFiles, both V2000 and V3000 connection tables (.rxn), MMI SketchEl Molecule (.el), Molinspiration JME String (.jme), RCSB Binar圜IF (.bcif), RCSB Macromolecular Crystallographic Information File (.cif. dx), ISIS Sketch File (.skc), ISIS Sketch Transportable Graphics File (.tgf), MDL MOLFiles, both V2000 and V3000 connection tables (.mol. smiles), IUPAC InChI (.inchi), IUPAC JCAMP-DX (.jdx. Read and write many popular chemical file types for working with the applications you use:ĪCD/ChemSketch Documents (.sk2), ChemDoodle Documents (.icl), ChemDoodle 3D Scenes (.ic3), ChemDoodle Javascript Data (.cwc.js), CambridgeSoft ChemDraw Exchange (.cdx), CambridgeSoft ChemDraw XML (.cdxml), Crystallographic Information Format (.cif), CHARMM CARD File (.crd), ChemAxon Marvin Document (.mrv), Chemical Markup Language (.cml), Daylight SMILES (.smi. Algorithmic Analysis of Cahn−Ingold−Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation. ![]() and is 100% accurate in all 300 test cases provided. The CIP algorithm in ChemDoodle is validated against the test suite provided by Hanson et. Stereochemical features in your structures will be assigned "R", "S", "E", "Z", "M" and "P" descriptors. to remove any ambiguities and describe a completely consistent system for CIP assignments.ĬhemDoodle implements all 6 current CIP rules as well as auxilliary desciptors and mancude ring support. The most recent CIP rules from IUPAC were then algorithmically analyzed and standarized by Hanson et al. These rules were adopted by IUPAC for naming standards and fully described in the Blue books. While flawed, they have seen many revisions over the decades and were clarified by the work of Paulina Mata. The CIP rules have long been the standard for describing configurations of stereochemical features in a molecule.
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