Source code usage

This section contains instructions for training, fine-tuning, and testing 3DMolMS through source code for MS/MS prediction and property prediction.

• Tandem mass spectra prediction
  • Setup
  • Step 1: Input preparation
  • Step 2: Running prediction
• Train your own model for MS/MS prediction
  • Setup
  • Step 1: Obtain the Pretrained Model
  • Step 2: Prepare the Datasets
  • Step 3: Preprocess the Datasets
  • Step 4: Train the Model
  • Step 5: Evaluation
• Retention time prediction
  • Setup
  • Step 1: Data preparation
  • Step 2: Preprocessing
  • Step 3: Training
• Collision cross-collision section prediction
  • Setup
  • Step 1: Data preparation
  • Step 2: Preprocessing
  • Step 3: Training
• Fine-tune on your own data
  • Setup
  • Step 1: Data preparation
  • Step 2: Training
  • Step 3: Running prediction