---
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

```python
from datasets import load_dataset

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