Skip to main content

Admetica changelog

v.next​

  • Dependencies: Pinned uuid to ^11.1.1 through overrides, so the uuid 8.3.2 that exceljs 4.4.0 brings is no longer resolved (GHSA-w5hq-g745-h8pq)
  • public#4226: Chem | Admetica | Calculate is disabled unless the current table view has a molecule column, instead of showing a message
  • Calculate dialog: Moved to u2 components
  • Docker: Moved the image from the nvidia/cuda Ubuntu base to a multi-stage build on Wolfi with torch 2.14.1+cu126 (bundled CUDA runtime, CPU fallback), dropped unused torchvision/torchaudio and pip/setuptools/wheel, zero CVEs

1.3.2 (2026-09-16)​

  • Docker: Cleared reported CVEs — added apt upgrade for base-image OS packages, upgraded pip/setuptools/wheel in the conda env, and pinned urllib3/idna to fixed releases
  • Docker: Raised security floors (VEX) — torch/torchvision/torchaudio to 2.6.0+cu118 via PyPI wheels (CVE-2025-32434), pinned pillow/pyarrow/jaraco.context/brotli/setuptools/wheel, and removed padelpy's bundled PaDEL-Descriptor jars (log4j 1.2.15, guava 17.0)
  • Admetica: App view function returns the view directly instead of calling grok.shell.addPreview, letting the platform host place it
  • Admetica: Demo no longer persists the last sketched molecule
  • GROK-17468: Admetica: Fixed crashes when switching/relaunching the app faster than predictions complete
  • GROK-20509: Chem: Admetica: Summary section returns 'error creating pie chart'
  • Admetica: Migrate the Calculate dialog to DG.FuncCallEditor

1.3.1 (2025-09-17)​

Bug Fixes:​

  • Admetica: Resolved issue with empty string conversion causing Could not convert '' with type str: tried to convert to double

1.1.0 (2025-03-07)​

Features​

  • Admetica: Demo application showcasing main functionality

Bug Fixes​

  • Admetica: Form: Wraps content properly when space is limited
  • Admetica: Added units to the calculated ADMET values for cell
  • Admetica: Fixed issue with the summary pane not working for molblocks
  • Admetica: Grid groups for property organization

1.0.2 (2024-10-18)​

Bug Fixes​

  • Admetica: Fixed tests
  • Admetica: Support CPU usage when no GPU is available

1.0.1 (2024-09-30)​

Features​

  • Admetica: Introduced toxicity models (hERG and LD50 for acute toxicity)

Bug Fixes​

  • Admetica: Fixed an issue where the pie chart in the summary pane failed to generate when editing the structure in the sketcher
  • Admetica: Added color coding for calculated values in the property panel for improved clarity
  • Admetica: Introduced a new input for selecting color coding rules from templates
  • Admetica: Added missing color coding rules for Half-Life model
  • Admetica: Resolved an issue with classification models (e.g., metabolism models) incorrectly returning absolute zero as a result
  • Admetica: Updated the color scheme by switching to a categorical palette for better visual distinction

1.0.0 (2024-09-18)​

Features​

  • Admetica: Ability to calculate ADMET properties for the entire column
  • Admetica: Ability to calculate ADMET properties for individual cells
  • Admetica: Seamless transition from Chemprop v1 to v2
  • Admetica: Update models aligned with the latest Chemprop v2 features

Bug Fixes​

  • GROK-16464: Chem | Adme: Form does not work in the demo
  • GROK-14645: Chem | Adme: Errors when trying to calculate Adme/Tox on the Context pane
  • GROK-13458: Chem | Adme: Incorrect handling of malformed data
  • GROK-13456: Chem | Adme: Pgp-substrate wrong color coding
  • GROK-13024: Chem | Adme: Multiple errors in the property panel