Because the new SSSR algorithm is so fast, the Ring Search Cutoff performance option is no longer necessary and has been removed. A much faster smallest set of smallest rings algorithm (SSSR, RP-Path) is now used by ChemDoodle, allowing for very fast handling of even large and complex embedded structures in a short amount of time.Molecular formulas will now properly handle any isotope definitions, even if no mass data is available. Mass calculations on isotopes with no mass values will display a "NaN" value. If no mass data is available for the specified isotope, the elemental analysis and isotopic distribution functions will display an appropriate error to notify you of the missing information. This allows for the calculation of masses and elemental analysis on structures drawn with a wide range of isotope mass values, including tritium ( 3H). Isotope data is now included for isotopes with no natural abundance on Earth.The QuickLook plugin is now functioning on the latest macOS versions.ĬhemDoodle 2D v11.9 focuses on improvements to our cheminformatics functions, specifically a new blazing fast ring search algorithm for very fast performance when editing very large and complex structures, further advancements in our 2D layout algorithm for really nice structure cleaning of very complex systems, and the handling of isotopes that have no abundance on Earth in our molecular mass/elemental analysis/molecular formula tools.Fixed issue in ICXML files where path and bezier fill states were not saved.Brown frame surrounding template additions when drawing has been removed.Flipped stereo wedge bonds are now correctly considered when updating stereochemical configurations.Corrected an issue where 2D clean didn't preserve double bond geometry if a condensed label was present.Historic IUPAC group classifications can now be displayed on the periodic table.Please see section 13.5 of the ChemDoodle User Guide for more information. Added new warnings, and warnings are now shown on bonds.Lewis dot structures now can be generated from skeleton structures containing condensed labels.Please see section 9.13.3 of the ChemDoodle User Guide for more information. This ability is off by default when creating a highlight. Highlight shapes now allow you to color in rings.On input, non-integral groups from ChemDraw are not fully compatible with the z-indexing system in ChemDoodle, so there is a new option in Files Preferences for ChemDraw files to breakup groups on input, preserving the intended z-indexing. Support for the input and output of group objects to ChemDraw CDX and CDXML files.Using shortcut keys to add chains will also look for the least congested area, like the optimize zone does. When using shortcuts to add chains, if the origin is an end of a triple bond, the angle will be made 180 degrees. Improvements to the automatic chain drawing tools.Unsupported configuration types will just be ignored, but will show a warning in the Line Notation Pad widget. Advanced parsing of all configuration types, even those not supported by ChemDoodle. Allene and cumulene configurations are now supported.
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Reworked and full support for advanced stereochemistry in SMILES input and output. Reaction SMILES are now read and written. Atom properties are now interpreted as best as possible if not in the correct order as defined by Daylight. Please see section 13.17 of the ChemDoodle User Guide for more information. More stereochemistry warnings are now shown, including on bonds, to check your work. Interpretation of wedge drawings is also accurate via IUPAC rules.
It now works closely with the 2D layout algorithm and produces accurate wedge diagrams according to IUPAC rules, even in complex cases. The stereochemistry engine has been rewritten from the ground up.Try your hardest structures and let us know what you think! Standard molecule type orientations (amino acids, steroids, etc.). Further advances for the 2D structure layout algorithm.For macOS users, the QuickLook plugin is now functional on the latest macOS versions. New features include ring coloring for highlights, support for group objects in ChemDraw files, checking bonds for drawing warnings, new periodic table options and more. Further advancements in our industry-leading 2D coordinate layout algorithm are provided. The stereochemistry engine has seen a complete rewrite, with a brand new system for evaluating stereogeometries in OD/2D/3D, leading to accurate generation and interpretation of wedge drawings and full support for stereochemistry in SMILES protocol. ChemDoodle 2D v11.10 includes further advancements to our cheminformatics functions along with some new features.
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