---
pretty_name: MolWeaver Ligands 100M
task_categories:
  - text-generation
  - feature-extraction
tags:
  - chemistry
  - molecules
  - selfies
  - conformers
  - rdkit
---

# MolWeaver Ligands 100M

This dataset contains 100,000,000 globally unique heavy-atom molecular
records split across five LMDB shards. Each shard contains 20,000,000
records and all records are assigned to the training split.

## Record schema

Each numeric LMDB key contains a pickled Python dictionary with:

- `smi`: canonical heavy-atom molecule encoded as SELFIES.
- `atoms`: heavy-atom symbols in decoded SELFIES atom order.
- `coordinates`: `float32` NumPy array shaped `(10, n_heavy, 3)` containing
  ten original Cartesian conformers. Coordinate atom `i` matches `atoms[i]`.
- `qed`: RDKit QED.
- `sa_score`: RDKit Contrib synthetic accessibility score.
- `molecular_weight`: RDKit average molecular weight.
- `mol_log_p`: RDKit MolLogP.
- `tpsa`: RDKit topological polar surface area.

Explicit hydrogen atoms and hydrogen coordinates are not included. Standard
implicit hydrogens are used by RDKit when calculating molecular properties.

## Files

```text
shard_1/train.lmdb
shard_1/metadata.json
...
shard_5/train.lmdb
shard_5/metadata.json
```

Every `train.lmdb` stores numeric keys `b"0"` through `b"19999999"` and a
pickled `b"length"` value equal to `20_000_000`.

The local deduplication registries used during generation are not uploaded;
they are not needed to train from the finalized records.

## Loading

```python
import lmdb
import pickle

env = lmdb.open(
    "shard_1/train.lmdb",
    readonly=True,
    subdir=False,
    lock=False,
    readahead=False,
)
with env.begin() as txn:
    length = pickle.loads(txn.get(b"length"))
    record = pickle.loads(txn.get(b"0"))
```

Pickle should only be loaded from a trusted dataset source.

## Uniqueness

SELFIES were deduplicated exactly within each shard and separated across
shards by SHA-256 hash ownership. All five finalized registries contained
exactly 20,000,000 entries with no registry-only extras, establishing
100,000,000 unique SELFIES records in total.