#Chemdoodle mechanism matching update#

Dative bonds may be used to specifyĬoordination centers, and ChemDoodle will default to naming those centers additively. ChemDoodle will automatically split a structure to better nameĬomplexes if it feels this will lead to a clearer name (such as NaCl drawn with a single bond,ĬhemDoodle will split it and name it as sodium chloride). Structures as clearly as possible using the best nomenclature system, and will respect zero-orderīonds when separating structures. ChemDoodle will attempt to intelligently name your

More nomenclature systems, including stoichometric and additive naming for polyatomic or.

Of the ChemDoodle User Guide for further explanation. Auto-updating labels will display theĪttempted PIN, but can be changed to show the Traditional IUPAC name instead in theįunctions panel of the Preferences window. Name menu item will now display both name types. Guaranteed to, which is why it is called an Attempted PIN. ChemDoodle will try its best to generate the PIN, but is not Traditional IUPAC names will be modified by the options inĬhemDoodle, while the PIN will not be.

We now include a second type of IUPAC name output, an Attempted Preferred IUPAC Name (PIN) inĪddition to the Traditional IUPAC name.

IUPAC naming has been upgraded, please see the updated chapter 15 of the ChemDoodle User Guide for detailed instructions:.

Additionally, several issues have been corrected, described below. Stoichiometric and additive naming, UTF8 text format output, a lot of new trivial name inclusions and PIN (Preferred IUPAC Name) in addition to Traditional IUPAC naming, more nomenclature systems including thorough

#Chemdoodle mechanism matching update#

Improperly drawn rectangular geometry warnings are no longer flagged in rings of size 3 or 4.ĬhemDoodle 2D v11.12.0 is a feature update with a focus on IUPAC naming.

A rounding error occured when rendering 4 membered rings with double bonds in certain style sheets, leading to only one side being fit correctly, this has been resolved.

Lewis dot structures were incorrectly output with 60 degree angles for certain atom centers with 4 substituents, this has been rectified.

Fixed issue where charges were no longer rendered after using the graph reduction functions.

Corrected issue where in certain cases involving double bonds in multiple equivalent rings, the second bond line would be locked in place and could not be flipped to the other side.

Minor improvements to JDX spectra input and much faster output to JDX format for simulated NMR spectra.

Improvements to congested spiro structure layout.

Significant speed improvements for generating isotopic distributions.

This option is found in the Preferences window, under the Functions tab in the Stereochemistry section. The MDL/BIOVIA stereochemical drawing interpretation algorithm is now implemented along side the IUPAC specification for input drawing interpretation only (the IUPAC specification will always be used for output when using ChemDoodle functions).A new chapter 15 in the user guide focuses solely on stereochemistry discusses all of these features in detail. Assign 'R', 'S', 'E', 'Z', 'M', 'P' and the pseudo-asymmetric 'r', 's', 'e', 'z', 'm' and 'p' descriptors with a simple menu function. al., the CENTRES library by John May is included which supports advanced and consistent CIP assignment for all stereochemical features supported by ChemDoodle. A new advanced CIP descriptor engine has been implemented.Several issues have also been corrected, described below. We believe ChemDoodle is now the industry leader for handling stereochemistry, especially in 2D drawings. A new advanced CIP descriptor engine is implemented for the most accurate and consistent CIP assignments and the MDL/BIOVIA stereochemical drawing interpretation algorithm is now implemented along side the IUPAC specification. ChemDoodle 2D v11.13.0 is a feature update wrapping up our latest massive work on stereochemistry.