stable

jmol-14.32.83-1.fc37

FEDORA-2023-228bda82f5 created by jjames a year ago for Fedora 37

Changes in version 14.32.82:

  • bug fix: ModelKit menu may not work on second click of an item
  • bug fix: V3000 MOL reading deleting H atoms inappropriately
  • bug fix: V3000 MOL should disregard any nonbonded Xx atom (as from a label)
  • bug fix: SMILES from model that has been converted from 2D may not show stereochemistry
  • bug fix: JNI-InChI not set up for 2D stereochemistry (wedge/hash).
  • bug fix: ChemDraw CDXML reader should allow for atom with invalid valence
  • bug fix: Java application File...New should not pass status listener on as userStatusListener
  • new feature: In ModelKitMode, hovering over an atom and pressing keys can change element
    • for single-character symbols, just press the letter --- c o n etc.
    • for two-character symbols, hold down the shift key for BOTH letters --- NI OS LI etc
    • invalid element names are ignored silently
    • only for non-touchscreen context
  • new feature: print {1.1}.find("SMILES","MF")
    • determines the molecular formula based on a SMILES string from the atomset
  • new feature: print {1.1}.find("SMILES","MF", true)
    • determines the empirical formula based on a SMILES string from the atomset
  • new feature: print "CCCC".find("SMILES","MF")
    • determines molecular formula of a SMILES string
  • new feature: print "CCCC".find("SMILES","MF", true)
    • determines the empirical formula of a SMILES string
  • new feature: LOAD xxxx.mol FILTER "noHydrogen" (Or just "NOH")
    • loads the model in 2D with no additional hydrogens and no minimization
    • allows for SMILES and InChI creation directly from the 2D model
  • new feature: LOAD xxxx.mol FILTER "no3D"
    • loads the model in 2D with no conversion to 3D, particularly for V3000 and ChemDraw
    • no effect for standard 3D models

Changes in version 14.32.83:

  • new feature: ChemDraw CDXReader
    • reads CDX files to 2D or 3D
    • only minimal amount of information necessary for loading
    • FILTER "NOH" (or FILTER "NO3D") can be used to not minimize or add hydrogens
    • cleans files of unattached "phantom" atoms
    • recognizes partial bonds and multiple-attachment bonds (e.g. ferrocene) converting these to partial bonds
    • can be used to generate SMILES, InChI, InChIKey, 2D-MOL files
    • recognizes "either stereochemistry" wavy bond -- translates to InChI ?
  • new feature: allowing @1.symop(@2,...) rather than @1.symop(@1, @2,...)
  • bug fix: CDXML reader for multiple attachments, other upgrades
  • bug fix: CDXML reader connectivity for attachments within strings of characters
  • bug fix: axes do not retain font changes after rotation if both xyz and abc are present
  • bug fix: addition of H atoms to crystal structures when unit cell is showing should not add H if it is out of unit cell periodic boundaries and no other atom is already out of those boundaries.
  • bug fix: ModelKit not processing MODELKIT ADD @1 "N" {0 1/4 1/4} properly
  • bug fix: ModelKit not giving correct hover label after dragging to bond for crystal structure
  • bug fix: deleting atoms with measurements can cause rendering to fail

How to install

Updates may require up to 24 hours to propagate to mirrors. If the following command doesn't work, please retry later:

sudo dnf upgrade --refresh --advisory=FEDORA-2023-228bda82f5

This update has been submitted for testing by jjames.

a year ago

This update's test gating status has been changed to 'ignored'.

a year ago

This update has been pushed to testing.

a year ago

This update has been submitted for stable by bodhi.

a year ago

This update has been pushed to stable.

a year ago

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Metadata
Type
enhancement
Karma
0
Signed
Content Type
RPM
Test Gating
Settings
Unstable by Karma
-3
Stable by Karma
3
Stable by Time
7 days
Dates
submitted
a year ago
in testing
a year ago
in stable
a year ago
approved
a year ago
BZ#2159012 jmol-14.32.83 is available
0
0

Automated Test Results