Source code usage

Run, train, and fine-tune 3DMolMS from the source code.

Prediction

• Tandem mass spectra prediction
  • Setup
  • Step 1: Input preparation
  • Step 2: Running prediction

Training

• 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 model training
  • Setup
  • Step 1: Data preparation
  • Step 2: Preprocessing
  • Step 3: Training
• Collision cross section model training
  • 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