HauserGroup/ChEMBL36-SELFIES

ChEMBL 36 SELFIES Pre-training dataset for ModernMolBERT. Contains ~2.4M drug-like small molecules from ChEMBL 36 represented as SELFIES strings. Dataset details field value source lukaskim/ChEMBL-36 representation SELFIES train rows 2,390,314 validation rows 24,228 total rows 2,414,542 min heavy atoms 3 max heavy atoms 100 max MW 1000.0 deduplicated by InChIKey split method deterministic hash on InChIKey valid fraction 0.01… See the full description on the dataset page: https://huggingface.co/datasets/HauserGroup/ChEMBL36-SELFIES.