README.md

metadata

dataset_info:
  - config_name: chirality
    features:
      - name: key
        dtype: string
      - name: mol_id
        dtype: string
      - name: en_id
        dtype: string
      - name: n_conformers
        dtype: int64
      - name: offset
        dtype: int64
      - name: mol_blocks
        list: string
    splits:
      - name: train
        num_bytes: 333811320
        num_examples: 14903
    download_size: 96007912
    dataset_size: 333811320
  - config_name: rotation
    features:
      - name: key
        dtype: string
      - name: shard
        dtype: int32
      - name: n_conformers
        dtype: int32
      - name: offset
        dtype: int64
      - name: mol_blocks
        list: string
      - name: torsion_deg
        list: float32
    splits:
      - name: train
        num_bytes: 26639308995
        num_examples: 1559779
    download_size: 7531603014
    dataset_size: 26639308995
  - config_name: traj_energies
    features:
      - name: mol_type
        dtype: string
      - name: n_frames
        dtype: int64
      - name: energies
        list: float64
    splits:
      - name: train
        num_bytes: 8000212
        num_examples: 10
    download_size: 1741476
    dataset_size: 8000212
  - config_name: traj_frames
    features:
      - name: mol_type
        dtype: string
      - name: frame_idx
        dtype: int32
      - name: mol_block
        dtype: string
    splits:
      - name: train
        num_bytes: 1393574740
        num_examples: 999988
    download_size: 345766761
    dataset_size: 1393574740
configs:
  - config_name: chirality
    data_files:
      - split: train
        path: chirality/train-*
  - config_name: rotation
    data_files:
      - split: train
        path: rotation/train-*
  - config_name: traj_energies
    data_files:
      - split: train
        path: traj_energies/train-*
  - config_name: traj_frames
    data_files:
      - split: train
        path: traj_frames/train-*

3DCS Datasets

This repository hosts multiple 3DCS datasets under separate configs.

Configs

• chirality: keys, enantiomers, and MolBlocks with 3D coordinates
• traj_frames: per-frame MolBlocks for trajectory data
• traj_energies: per-trajectory energy arrays
• rotation: rotation conformers with MolBlocks and torsion angles

Usage

from datasets import load_dataset

chirality = load_dataset("EscheWang/3dcs", name="chirality")
rotation = load_dataset("EscheWang/3dcs", name="rotation")