Moleculegen 1.1.0 Release

• See #31
• Implement SMILESGPT
• Implement SMILESCNN

Benchmarking Results

See v.1.1.0 updates (#31) and scripts/run.py.

Moleculegen 1.0.1 Release

Changelog

Bug fixes and minor changes are described in (#27).

Moleculegen 1.0.0 Release

Features

Subpackages

Data

• moleculegen.data: load data sets, create vocabularies and batch samplers;
• moleculegen.description: create descriptors and fingerprints.

Models

• moleculegen.estimation: encoder-decoder language models for training and fine-tuning;
• moleculegen.evaluation: metrics and loss functions;
• moleculegen.generation: greedy-search methods for novel molecule generation.

Utilities

• moleculegen.callback: callbacks to run during model training.

Scripts

• data/queries: the queries to retrieve data from ChEMBL;
• process_stage1_data.py: retrieve and preprocess data for training;
• process_stage2_data.py: retrieve and preprocess data for fine-tuning.