Advanced features

This section contains guides for advanced usage of 3DMolMS through source code, including pretraining models and generating reference libraries.

• Pretraining 3DMolMS on QM9
  • Setup
  • Step 1: Data preparation
  • Step 2: Preprocessing
  • Step 3: Pretraining
• Generating a reference library for molecular identification
  • Using molecules from HMDB
  • Using molecules from RefMet