molecules
moleculesMoleculeSTM
Dataset Specifications for MoleculeSTM
We provide the raw dataset (after preprocessing) at this Hugging Face link. Or you can download them by running python download.py.
1. Pretraining Dataset: PubChemSTM
For PubChemSTM, please note that we can only release the chemical structure information. If you need the textual data, please follow our preprocessing scripts.
2. Downstream Datasets
Please refer to the following for three downstream tasks:
DrugBank_data for… See the full description on the dataset page: https://huggingface.co/datasets/chao1224/MoleculeSTM.mCLM_Pretrain_AllBlocksmolecules
Molecules
This repository stores downloaded 3D molecular datasets collected into one gated Hugging Face dataset repo.
Included datasets
geom_drugs: GEOM-Drugs (~7GB including QM9, ~304K). Status: uploaded. Uploaded: yes. Cleaned locally: yes, staged size 39.8 GB.
geom_qm9: GEOM-QM9 (included in GEOM, ~130K). Status: uploaded. Uploaded: yes. Cleaned locally: yes, staged size 148.0 B.
spice: SPICE v2 (~7GB, ~19K molecules / 1.1M conformers). Status: uploaded. Uploaded:… See the full description on the dataset page: https://huggingface.co/datasets/Fangyinfff/molecules.smiles-molecules-chembl
ChEMBL Molecule Generation Dataset
Dataset Description
ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
Task Description
For both distribution learning-based and goal-oriented molecule generation. That is to generate new molecules that has desirable properties measured by some oracles.… See the full description on the dataset page: https://huggingface.co/datasets/antoinebcx/smiles-molecules-chembl.mdpi_molecules_jsons