0.3.6 is released! TDC has a new task on TCR-Epitope Binding prediction (Thanks to Anna and Jannis)! Checkout here for more information.
0.3.5 is released! Here are the changes:
- TDC has an updated ChEMBL library (Version 29) in
MolGen! The previous version is also still kept available. Checkout here for more information.
- Reaction type information can be found within split by turning on the include_reaction_type flag for USPTO-50 in
RetroSyn! Checkout here for more information.
- Fixed bug on cold split for higher order (>2) multi-instance prediction tasks! (Thanks to Zoe !) Checkout here for more information.
0.3.4 is released! Bug fixes on docking oracles and KL divergence measure.
0.3.3 is released! Now added extended support for cold split in multi prediction tasks, see this issue!
0.3.2 is released! We have added support for harmonizing same DTIs with different affinities (KIBA, DAVIS Updated accordingly, see this issue); support for label name retrieval for TWOSIDES (this issue), and add gene symbol info to GDSC (this issue).
0.3.0 is released! We have greatly restructured the code to be contributor friendly while keeping most interfaces the same. We also release the documentation for TDC package at here.
2021.05.30 TDC updates to
0.2.0, major changes:
- TDC has a new molecule generation benchmark on docking scores! Checkout here for more information.
2021.03.24 TDC updates to
0.1.9, major changes:
- TDC now supports molecule filters! Checkout here for more information.
2021.03.17 TDC updates to
0.1.8, major changes:
- Leaderboard is reformulated and we invite submission for each individual benchmark! Checkout here for more information.
2021.02.26 TDC updates to
0.1.7, major changes:
- Streamlined leaderboard programming framework! Checkout here for more information.
- Label log transformation supported. Checkout here for more information.
2021.02.18 TDC just released the white paper in arXiv! Here is the link to the paper.
2021.02.04 TDC updates to
0.1.6, major changes:
- New Leaderboard! Just released the second leaderboard on drug combination response prediction! Checkout here for usage.
2021.01.16 TDC updates to
0.1.5, major changes:
- New Oracles! Added four realistic oracles from docking scores and synthetic accessibility scores! Checkout here for usage.
2021.01.09 TDC updates to
0.1.4, major changes:
- New Function! Added a data processing helper to map among ~15 molecular formats in 2 lines of code (For 2D: from SMILES/SEFLIES and convert to SELFIES/SMILES, Graph2D, PyG, DGL, ECFP2-6, MACCS, Daylight, RDKit2D, Morgan, PubChem; For 3D: from XYZ, SDF files to Graph3D, Columb Matrix). Checkout here for usage.
- Quality Check! Canonicalize SMILES on DTI datasets with Drug, Target IDs added. Checkout
2020.12.30 TDC updates to
0.1.3, major changes:
- New Dataset! Added a new therapeutic task CRISPR Repair Outcome Prediction! Checkout
- New Function! Added a data processing helper to map SMILES string to popular cheminformatics fingerprints (ECFP2, ECFP4, ECFP6, MACCS, Daylight-type, RDKit2D, Morgan, Pubchem)! Checkout here for usage.
2020.12.24 TDC updates to
0.1.2, major changes:
- Leaderboard Release! TDC's first leaderboard on ADMET prediction is released. You can find the leaderboard guide here, where we provide a
BenchmarkGroupclass to do model building on leaderboard tasks rapidly. The ADMET leaderboard is here.
2020.12.19 TDC updates to
0.1.1, major changes:
- Quality Check and New datasets! We replaced VD, Half Life and Clearance datasets in
ADMEfrom new sources that have higher qualities. We also added LD50 to
2020.12.15 TDC updates to
0.1.0, major changes:
- Five New Datasets! Added CYP2C9/2D6/3A4 Substrate, for
ADME, Carcinogens for
Toxand NCI-60 for
- Quality Check. We conducted a canonicalization of all SMILES and removed ones that return errors in the
2020.11.30 TDC updates to
0.0.8, major changes:
- Five New Datasets! Added hREG, DILI (Drug Induced Liver Injury), Skin Reaction, Ames Mutagenicity for
Toxand PPBR from AstraZeneca for
- Distribution Learning Metrics Moved to Evaluators. Checkout here for the updated usage.
- Meta Oracles. We included a helper function where you can specify your own set of molecules for Rediscovery, Similarity, Medians, Isomers. Checkout an example usage here.
- Tutorials. We have provided various tutorials for you to start using TDC. Click here .