Olamide Isreal
f971fd0e21
- Nextflow pipeline using chai1 Docker image from Harbor - S3-based input/output paths (s3://omic/eureka/chai-lab/) - GPU-accelerated protein folding with MSA support Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
25 lines
760 B
Python
Executable File
25 lines
760 B
Python
Executable File
# Copyright (c) 2024 Chai Discovery, Inc.
|
|
# Licensed under the Apache License, Version 2.0.
|
|
# See the LICENSE file for details.
|
|
|
|
from chai_lab.data.sources.rdkit import RefConformerGenerator
|
|
|
|
|
|
def test_ref_conformer_from_smiles():
|
|
"""Test ref conformer generation from SMILES."""
|
|
smiles = "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C"
|
|
rcg = RefConformerGenerator()
|
|
|
|
conformer = rcg.generate(smiles)
|
|
|
|
assert len(set(conformer.atom_names)) == conformer.num_atoms
|
|
|
|
|
|
def test_ref_conformer_glycan_ccd():
|
|
"""Ref conformer from CCD code for a sugar ring."""
|
|
rcg = RefConformerGenerator()
|
|
conformer = rcg.get("MAN")
|
|
assert conformer is not None
|
|
|
|
assert len(set(conformer.atom_names)) == conformer.num_atoms
|