ChemAssist - BETA

ChemAssist offers a wide range of features to support chemistry labs and researchers in expanding digital lab capabilities.

IMPORTANT! Please note:

• A MarvinJS license is required to use this add-on.
• The Beta version is only available for dedicated installations.
• Consequently, no trials are available within the Public Cloud environment.

ChemAssist presents 5 distinct new features that work seamlessly with eLabNext modules

1). Chemistry Registry with structural drawing

• A new Sample Field option, 'Chemical Structure,' to draw chemical structures for viewing and searching.
• You may use the Set Parent and Lineage features from eLab Marketplace to symbolize derivatives of molecules and compounds.

2). Chemical Structure rendering in Registry and ELN Rxns

• Display Chemical Structure in Sample List and Experiment sections.
• This visual cue is designed to be easily accessible to assist chemists in quickly identifying molecules of choice rather than searching by name or properties.

3). Fingerprinting and Searching Capabilities

Fingerprinting provides instant screening of your full chemical registry via 3 methods based on your chemical drawing or SMILES structure:

• Similarity Search via percentage

• Substructure search

• Exact Search

4). SMILES integration 

• Import molecules as part of your Chemical Registry–using SMILES structure
• Search molecules from the registry–using SMILES structure
• Search reactions from the ELN–based on SMILES Structure

5). Complex Chemical Reaction Drawing and Reaction Table Generation/Analysis 

• Use chemical structure drawing (via MarvinJS from ChemAxxon) to execute reactions, which auto-generate a reaction table that:
  • Auto-syncs with IUPAC and CAS
  • Auto-renders molecular weight
  • Supports Structure Activity Relationship (SAR) Analysis
  • Has the potential to sync with chemical registry/inventory